# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1813404'
_audit_update_record             
;
2017-12-26 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H65 K Mg N2 O3'
_chemical_formula_weight         805.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.886(2)
_cell_length_b                   12.993(2)
_cell_length_c                   16.345(3)
_cell_angle_alpha                78.553(3)
_cell_angle_beta                 71.205(2)
_cell_angle_gamma                62.174(2)
_cell_volume                     2287.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4689
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.27

_exptl_crystal_description       block
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   0.4877
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            14819
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.931
_diffrn_reflns_theta_max         25.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             7982
_reflns_number_gt                5671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.5853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7982
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.67448(5) 0.21547(5) 0.25488(4) 0.02855(16) Uani 1 1 d . . . . .
Mg1 Mg 0.58538(6) 0.46027(6) 0.41476(4) 0.01382(18) Uani 1 1 d . . . . .
N2 N 0.59402(15) 0.48164(15) 0.28479(11) 0.0131(4) Uani 1 1 d . . . . .
N1 N 0.76251(15) 0.34709(16) 0.36501(11) 0.0132(4) Uani 1 1 d . . . . .
O6 O 0.86375(17) 0.01013(16) 0.21630(12) 0.0360(5) Uani 1 1 d . . . . .
O5 O 0.65111(18) 0.15422(16) 0.11424(13) 0.0387(5) Uani 1 1 d . . . . .
O4 O 0.51816(16) 0.14937(17) 0.37698(12) 0.0369(5) Uani 1 1 d . . . . .
C53 C 0.84465(18) 0.31353(18) 0.41620(13) 0.0134(5) Uani 1 1 d . . . . .
C2 C 0.71126(19) 0.42362(18) 0.23137(13) 0.0134(5) Uani 1 1 d . . . . .
C1 C 0.80157(19) 0.34985(19) 0.27490(13) 0.0134(5) Uani 1 1 d . . . . .
C57 C 0.84169(19) 0.22984(19) 0.48542(13) 0.0144(5) Uani 1 1 d . . . . .
C54 C 0.92287(19) 0.36720(19) 0.40360(14) 0.0156(5) Uani 1 1 d . . . . .
C6 C 0.92352(19) 0.27790(19) 0.22472(14) 0.0157(5) Uani 1 1 d . . . . .
C66 C 0.5273(2) 0.6836(2) 0.21977(13) 0.0174(5) Uani 1 1 d . . . . .
C3 C 0.74126(19) 0.42557(19) 0.13805(14) 0.0159(5) Uani 1 1 d . . . . .
C64 C 0.9211(2) 0.1958(2) 0.53700(14) 0.0194(5) Uani 1 1 d . . . . .
H64 H 0.9189 0.1397 0.5839 0.023 Uiso 1 1 calc R U . . .
C70 C 0.38915(19) 0.59129(19) 0.26631(14) 0.0159(5) Uani 1 1 d . . . . .
C58 C 0.7548(2) 0.1741(2) 0.50104(14) 0.0170(5) Uani 1 1 d . . . . .
H58 H 0.6763 0.2373 0.4912 0.020 Uiso 1 1 calc R U . . .
C7 C 1.0133(2) 0.18626(19) 0.26364(15) 0.0184(5) Uani 1 1 d . . . . .
H7 H 0.9906 0.1663 0.3237 0.022 Uiso 1 1 calc R U . . .
C67 C 0.4368(2) 0.7812(2) 0.18956(14) 0.0218(5) Uani 1 1 d . . . . .
H67 H 0.4524 0.8466 0.1636 0.026 Uiso 1 1 calc R U . . .
C55 C 1.0023(2) 0.3285(2) 0.45599(15) 0.0203(5) Uani 1 1 d . . . . .
H55 H 1.0569 0.3623 0.4467 0.024 Uiso 1 1 calc R U . . .
C71 C 0.36170(19) 0.4871(2) 0.30443(14) 0.0172(5) Uani 1 1 d . . . . .
H71 H 0.4262 0.4327 0.3340 0.021 Uiso 1 1 calc R U . . .
C61 C 0.9183(2) 0.4692(2) 0.33836(15) 0.0205(5) Uani 1 1 d . . . . .
H61 H 0.8578 0.4837 0.3065 0.025 Uiso 1 1 calc R U . . .
C56 C 1.0035(2) 0.2425(2) 0.52096(15) 0.0213(5) Uani 1 1 d . . . . .
H56 H 1.0604 0.2154 0.5545 0.026 Uiso 1 1 calc R U . . .
C69 C 0.3016(2) 0.6914(2) 0.23580(15) 0.0213(5) Uani 1 1 d . . . . .
H69 H 0.2240 0.6952 0.2422 0.026 Uiso 1 1 calc R U . . .
C65 C 0.50506(19) 0.58533(19) 0.25534(13) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.9586(2) 0.2971(2) 0.13343(15) 0.0203(5) Uani 1 1 d . . . . .
C68 C 0.3257(2) 0.7852(2) 0.19642(15) 0.0237(6) Uani 1 1 d . . . . .
H68 H 0.2662 0.8518 0.1743 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6506(2) 0.4783(2) 0.09115(15) 0.0197(5) Uani 1 1 d . . . . .
H14 H 0.5671 0.5082 0.1223 0.024 Uiso 1 1 calc R U . . .
C111 C 0.6443(2) 0.6882(2) 0.21770(15) 0.0215(5) Uani 1 1 d . . . . .
C4 C 0.8655(2) 0.3723(2) 0.08875(14) 0.0196(5) Uani 1 1 d . . . . .
C8 C 1.1308(2) 0.1266(2) 0.21688(16) 0.0259(6) Uani 1 1 d . . . . .
H8 H 1.1884 0.0666 0.2448 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6809(2) 0.4869(2) 0.00293(15) 0.0269(6) Uani 1 1 d . . . . .
H13 H 0.6186 0.5212 -0.0265 0.032 Uiso 1 1 calc R U . . .
C60 C 0.8031(2) 0.0828(2) 0.43484(15) 0.0233(5) Uani 1 1 d . . . . .
H60A H 0.8741 0.0143 0.4475 0.035 Uiso 1 1 calc R U . . .
H60B H 0.8266 0.1160 0.3765 0.035 Uiso 1 1 calc R U . . .
H60C H 0.7394 0.0597 0.4383 0.035 Uiso 1 1 calc R U . . .
C63 C 0.8738(2) 0.5791(2) 0.38521(17) 0.0298(6) Uani 1 1 d . . . . .
H63A H 0.7943 0.5946 0.4265 0.045 Uiso 1 1 calc R U . . .
H63B H 0.8662 0.6455 0.3429 0.045 Uiso 1 1 calc R U . . .
H63C H 0.9322 0.5676 0.4163 0.045 Uiso 1 1 calc R U . . .
C10 C 1.0815(2) 0.2361(2) 0.08765(15) 0.0280(6) Uani 1 1 d . . . . .
H10 H 1.1060 0.2528 0.0271 0.034 Uiso 1 1 calc R U . . .
C9 C 1.1665(2) 0.1534(2) 0.12856(17) 0.0311(6) Uani 1 1 d . . . . .
H9 H 1.2490 0.1147 0.0968 0.037 Uiso 1 1 calc R U . . .
C73 C 0.2394(2) 0.5189(2) 0.37222(16) 0.0266(6) Uani 1 1 d . . . . .
H73A H 0.2361 0.5598 0.4180 0.040 Uiso 1 1 calc R U . . .
H73B H 0.2301 0.4476 0.3973 0.040 Uiso 1 1 calc R U . . .
H73C H 0.1735 0.5695 0.3449 0.040 Uiso 1 1 calc R U . . .
C59 C 0.7260(2) 0.1225(2) 0.59239(15) 0.0290(6) Uani 1 1 d . . . . .
H59A H 0.7997 0.0557 0.6029 0.044 Uiso 1 1 calc R U . . .
H59B H 0.6630 0.0969 0.5997 0.044 Uiso 1 1 calc R U . . .
H59C H 0.6968 0.1817 0.6337 0.044 Uiso 1 1 calc R U . . .
C014 C 0.6157(2) 0.7798(2) 0.27825(17) 0.0289(6) Uani 1 1 d . . . . .
H01A H 0.5609 0.8567 0.2586 0.043 Uiso 1 1 calc R U . . .
H01B H 0.6914 0.7812 0.2775 0.043 Uiso 1 1 calc R U . . .
H01C H 0.5765 0.7601 0.3373 0.043 Uiso 1 1 calc R U . . .
C015 C 0.7139(2) 0.7130(2) 0.12581(16) 0.0310(6) Uani 1 1 d . . . . .
H01D H 0.7315 0.6540 0.0878 0.047 Uiso 1 1 calc R U . . .
H01E H 0.7904 0.7102 0.1277 0.047 Uiso 1 1 calc R U . . .
H01F H 0.6640 0.7904 0.1035 0.047 Uiso 1 1 calc R U . . .
C72 C 0.3709(2) 0.4213(2) 0.23235(16) 0.0301(6) Uani 1 1 d . . . . .
H72A H 0.3077 0.4717 0.2025 0.045 Uiso 1 1 calc R U . . .
H72B H 0.3595 0.3511 0.2575 0.045 Uiso 1 1 calc R U . . .
H72C H 0.4512 0.3991 0.1909 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4514(2) 0.1891(2) 0.46318(18) 0.0338(6) Uani 1 1 d . . . . .
H41A H 0.4202 0.2747 0.4630 0.041 Uiso 1 1 calc R U . . .
H41B H 0.5043 0.1515 0.5032 0.041 Uiso 1 1 calc R U . . .
C11 C 0.8918(2) 0.3882(2) -0.00188(16) 0.0327(7) Uani 1 1 d . . . . .
H11 H 0.9745 0.3581 -0.0348 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8027(2) 0.4455(3) -0.04445(16) 0.0374(7) Uani 1 1 d . . . . .
H12 H 0.8235 0.4571 -0.1057 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3266(2) 0.1519(2) 0.4056(2) 0.0402(7) Uani 1 1 d . . . . .
H43A H 0.2873 0.1003 0.4105 0.048 Uiso 1 1 calc R U . . .
H43B H 0.2763 0.2308 0.3840 0.048 Uiso 1 1 calc R U . . .
C62 C 1.0413(2) 0.4461(2) 0.27098(17) 0.0321(6) Uani 1 1 d . . . . .
H62A H 1.1016 0.4349 0.3003 0.048 Uiso 1 1 calc R U . . .
H62B H 1.0316 0.5129 0.2288 0.048 Uiso 1 1 calc R U . . .
H62C H 1.0689 0.3759 0.2411 0.048 Uiso 1 1 calc R U . . .
C45 C 0.5972(3) 0.2261(3) 0.04697(18) 0.0383(7) Uani 1 1 d . . . . .
H45A H 0.6565 0.2072 -0.0105 0.046 Uiso 1 1 calc R U . . .
H45B H 0.5672 0.3096 0.0554 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3474(3) 0.1550(3) 0.4905(2) 0.0404(7) Uani 1 1 d . . . . .
H42A H 0.3700 0.0776 0.5222 0.048 Uiso 1 1 calc R U . . .
H42B H 0.2740 0.2133 0.5276 0.048 Uiso 1 1 calc R U . . .
C44 C 0.4548(3) 0.1032(3) 0.3485(2) 0.0379(7) Uani 1 1 d . . . . .
H44A H 0.4933 0.0170 0.3547 0.045 Uiso 1 1 calc R U . . .
H44B H 0.4555 0.1277 0.2871 0.045 Uiso 1 1 calc R U . . .
C50 C 0.9668(3) -0.1873(3) 0.18850(19) 0.0400(7) Uani 1 1 d . . . . .
H50A H 0.9052 -0.2057 0.1792 0.048 Uiso 1 1 calc R U . . .
H50B H 1.0340 -0.2605 0.2026 0.048 Uiso 1 1 calc R U . . .
C46 C 0.4936(3) 0.1979(3) 0.0548(2) 0.0413(7) Uani 1 1 d . . . . .
H46A H 0.4743 0.2118 -0.0015 0.050 Uiso 1 1 calc R U . . .
H46B H 0.4197 0.2451 0.0983 0.050 Uiso 1 1 calc R U . . .
C49 C 0.9109(3) -0.1026(3) 0.2590(2) 0.0451(8) Uani 1 1 d . . . . .
H49A H 0.8450 -0.1159 0.3042 0.054 Uiso 1 1 calc R U . . .
H49B H 0.9730 -0.1109 0.2862 0.054 Uiso 1 1 calc R U . . .
C48 C 0.6567(3) 0.0425(3) 0.1089(2) 0.0461(8) Uani 1 1 d . . . . .
H48A H 0.6580 -0.0025 0.1653 0.055 Uiso 1 1 calc R U . . .
H48B H 0.7305 -0.0031 0.0646 0.055 Uiso 1 1 calc R U . . .
C52 C 0.9528(3) 0.0037(3) 0.13508(19) 0.0447(8) Uani 1 1 d . . . . .
H52A H 1.0134 0.0263 0.1410 0.054 Uiso 1 1 calc R U . . .
H52B H 0.9132 0.0570 0.0905 0.054 Uiso 1 1 calc R U . . .
C47 C 0.5418(3) 0.0692(3) 0.0836(2) 0.0528(9) Uani 1 1 d . . . . .
H47A H 0.5614 0.0212 0.0359 0.063 Uiso 1 1 calc R U . . .
H47B H 0.4815 0.0541 0.1336 0.063 Uiso 1 1 calc R U . . .
C51 C 1.0140(3) -0.1211(3) 0.1097(2) 0.0502(8) Uani 1 1 d . . . . .
H51A H 1.1036 -0.1522 0.0958 0.060 Uiso 1 1 calc R U . . .
H51B H 0.9918 -0.1267 0.0586 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O6 2.6582(19) . ?
K1 O4 2.6688(19) . ?
K1 O5 2.721(2) . ?
K1 C2 2.890(2) . ?
K1 C1 3.013(2) . ?
K1 N2 3.205(2) . ?
K1 C3 3.302(2) . ?
K1 N1 3.435(2) . ?
K1 C6 3.529(2) . ?
K1 Mg1 4.0276(11) . ?
Mg1 N1 2.0442(19) . ?
Mg1 N2 2.0604(19) . ?
Mg1 Mg1 2.9568(14) 2_666 ?
N2 C2 1.400(3) . ?
N2 C65 1.420(3) . ?
N1 C1 1.393(3) . ?
N1 C53 1.416(3) . ?
O6 C49 1.427(3) . ?
O6 C52 1.435(3) . ?
O5 C45 1.429(3) . ?
O5 C48 1.439(3) . ?
O4 C44 1.434(3) . ?
O4 C41 1.444(3) . ?
C53 C57 1.410(3) . ?
C53 C54 1.418(3) . ?
C2 C1 1.415(3) . ?
C2 C3 1.446(3) . ?
C1 C6 1.456(3) . ?
C57 C64 1.393(3) . ?
C57 C58 1.531(3) . ?
C54 C55 1.396(3) . ?
C54 C61 1.518(3) . ?
C6 C5 1.420(3) . ?
C6 C7 1.431(3) . ?
C66 C67 1.398(3) . ?
C66 C65 1.411(3) . ?
C66 C111 1.526(3) . ?
C3 C14 1.429(3) . ?
C3 C4 1.431(3) . ?
C64 C56 1.386(3) . ?
C64 H64 0.9500 . ?
C70 C69 1.396(3) . ?
C70 C65 1.412(3) . ?
C70 C71 1.522(3) . ?
C58 C59 1.514(3) . ?
C58 C60 1.534(3) . ?
C58 H58 1.0000 . ?
C7 C8 1.368(3) . ?
C7 H7 0.9500 . ?
C67 C68 1.376(3) . ?
C67 H67 0.9500 . ?
C55 C56 1.379(3) . ?
C55 H55 0.9500 . ?
C71 C73 1.527(3) . ?
C71 C72 1.532(3) . ?
C71 H71 1.0000 . ?
C61 C63 1.529(3) . ?
C61 C62 1.542(3) . ?
C61 H61 1.0000 . ?
C56 H56 0.9500 . ?
C69 C68 1.382(3) . ?
C69 H69 0.9500 . ?
C5 C10 1.413(3) . ?
C5 C4 1.454(3) . ?
C68 H68 0.9500 . ?
C14 C13 1.363(3) . ?
C14 H14 0.9500 . ?
C111 C014 1.535(3) . ?
C111 C015 1.540(3) . ?
C4 C11 1.404(3) . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C13 C12 1.395(4) . ?
C13 H13 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C10 C9 1.375(4) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C41 C42 1.512(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C11 C12 1.367(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C43 C44 1.505(4) . ?
C43 C42 1.508(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C45 C46 1.504(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C50 C49 1.512(4) . ?
C50 C51 1.521(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C46 C47 1.521(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C48 C47 1.529(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C52 C51 1.512(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 K1 O4 100.73(6) . . ?
O6 K1 O5 74.95(6) . . ?
O4 K1 O5 98.35(6) . . ?
O6 K1 C2 120.17(6) . . ?
O4 K1 C2 131.25(6) . . ?
O5 K1 C2 116.06(6) . . ?
O6 K1 C1 99.99(6) . . ?
O4 K1 C1 128.14(6) . . ?
O5 K1 C1 132.90(6) . . ?
C2 K1 C1 27.63(6) . . ?
O6 K1 N2 144.46(6) . . ?
O4 K1 N2 106.57(6) . . ?
O5 K1 N2 121.83(5) . . ?
C2 K1 N2 25.91(5) . . ?
C1 K1 N2 44.89(5) . . ?
O6 K1 C3 109.64(6) . . ?
O4 K1 C3 149.60(6) . . ?
O5 K1 C3 90.90(6) . . ?
C2 K1 C3 25.92(6) . . ?
C1 K1 C3 45.79(6) . . ?
N2 K1 C3 45.55(5) . . ?
O6 K1 N1 105.11(6) . . ?
O4 K1 N1 104.48(5) . . ?
O5 K1 N1 156.65(5) . . ?
C2 K1 N1 43.08(5) . . ?
C1 K1 N1 23.82(5) . . ?
N2 K1 N1 46.34(4) . . ?
C3 K1 N1 66.80(5) . . ?
O6 K1 C6 77.56(6) . . ?
O4 K1 C6 141.84(6) . . ?
O5 K1 C6 117.31(6) . . ?
C2 K1 C6 44.00(5) . . ?
C1 K1 C6 24.09(5) . . ?
N2 K1 C6 66.91(5) . . ?
C3 K1 C6 48.98(5) . . ?
N1 K1 C6 42.51(5) . . ?
O6 K1 Mg1 133.56(5) . . ?
O4 K1 Mg1 86.55(5) . . ?
O5 K1 Mg1 149.89(4) . . ?
C2 K1 Mg1 46.52(4) . . ?
C1 K1 Mg1 46.23(4) . . ?
N2 K1 Mg1 30.48(3) . . ?
C3 K1 Mg1 71.77(4) . . ?
N1 K1 Mg1 30.50(3) . . ?
C6 K1 Mg1 69.70(4) . . ?
N1 Mg1 N2 79.37(7) . . ?
N1 Mg1 Mg1 138.84(6) . 2_666 ?
N2 Mg1 Mg1 141.77(6) . 2_666 ?
N1 Mg1 K1 58.52(6) . . ?
N2 Mg1 K1 52.10(5) . . ?
Mg1 Mg1 K1 136.81(4) 2_666 . ?
C2 N2 C65 121.77(17) . . ?
C2 N2 Mg1 114.03(13) . . ?
C65 N2 Mg1 117.77(14) . . ?
C2 N2 K1 64.40(11) . . ?
C65 N2 K1 129.42(14) . . ?
Mg1 N2 K1 97.42(6) . . ?
C1 N1 C53 121.56(17) . . ?
C1 N1 Mg1 114.82(13) . . ?
C53 N1 Mg1 117.79(13) . . ?
C1 N1 K1 60.86(11) . . ?
C53 N1 K1 138.14(13) . . ?
Mg1 N1 K1 90.99(6) . . ?
C49 O6 C52 105.4(2) . . ?
C49 O6 K1 136.76(17) . . ?
C52 O6 K1 117.67(16) . . ?
C45 O5 C48 104.4(2) . . ?
C45 O5 K1 129.81(16) . . ?
C48 O5 K1 123.21(17) . . ?
C44 O4 C41 109.1(2) . . ?
C44 O4 K1 117.08(16) . . ?
C41 O4 K1 129.60(15) . . ?
C57 C53 N1 118.36(19) . . ?
C57 C53 C54 119.45(19) . . ?
N1 C53 C54 122.04(19) . . ?
N2 C2 C1 115.49(18) . . ?
N2 C2 C3 124.65(19) . . ?
C1 C2 C3 119.54(19) . . ?
N2 C2 K1 89.69(12) . . ?
C1 C2 K1 81.03(13) . . ?
C3 C2 K1 93.15(13) . . ?
N1 C1 C2 115.67(18) . . ?
N1 C1 C6 124.92(19) . . ?
C2 C1 C6 119.28(19) . . ?
N1 C1 K1 95.32(12) . . ?
C2 C1 K1 71.34(12) . . ?
C6 C1 K1 98.21(13) . . ?
C64 C57 C53 119.5(2) . . ?
C64 C57 C58 120.7(2) . . ?
C53 C57 C58 119.78(19) . . ?
C55 C54 C53 118.8(2) . . ?
C55 C54 C61 119.0(2) . . ?
C53 C54 C61 122.15(19) . . ?
C5 C6 C7 116.9(2) . . ?
C5 C6 C1 120.48(19) . . ?
C7 C6 C1 122.6(2) . . ?
C5 C6 K1 102.13(14) . . ?
C7 C6 K1 110.66(14) . . ?
C1 C6 K1 57.69(11) . . ?
C67 C66 C65 118.7(2) . . ?
C67 C66 C111 119.4(2) . . ?
C65 C66 C111 121.8(2) . . ?
C14 C3 C4 117.2(2) . . ?
C14 C3 C2 122.6(2) . . ?
C4 C3 C2 120.28(19) . . ?
C14 C3 K1 101.57(14) . . ?
C4 C3 K1 107.33(14) . . ?
C2 C3 K1 60.92(11) . . ?
C56 C64 C57 121.0(2) . . ?
C56 C64 H64 119.5 . . ?
C57 C64 H64 119.5 . . ?
C69 C70 C65 119.2(2) . . ?
C69 C70 C71 119.6(2) . . ?
C65 C70 C71 121.02(19) . . ?
C59 C58 C57 113.90(19) . . ?
C59 C58 C60 110.68(19) . . ?
C57 C58 C60 110.81(18) . . ?
C59 C58 H58 107.0 . . ?
C57 C58 H58 107.0 . . ?
C60 C58 H58 107.0 . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C68 C67 C66 121.8(2) . . ?
C68 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
C56 C55 C54 121.5(2) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C70 C71 C73 113.53(19) . . ?
C70 C71 C72 110.49(19) . . ?
C73 C71 C72 110.95(19) . . ?
C70 C71 H71 107.2 . . ?
C73 C71 H71 107.2 . . ?
C72 C71 H71 107.2 . . ?
C54 C61 C63 110.08(19) . . ?
C54 C61 C62 113.20(19) . . ?
C63 C61 C62 110.0(2) . . ?
C54 C61 H61 107.8 . . ?
C63 C61 H61 107.8 . . ?
C62 C61 H61 107.8 . . ?
C55 C56 C64 119.5(2) . . ?
C55 C56 H56 120.2 . . ?
C64 C56 H56 120.2 . . ?
C68 C69 C70 121.2(2) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 H69 119.4 . . ?
C66 C65 C70 119.49(19) . . ?
C66 C65 N2 122.0(2) . . ?
C70 C65 N2 118.4(2) . . ?
C10 C5 C6 119.2(2) . . ?
C10 C5 C4 121.6(2) . . ?
C6 C5 C4 119.1(2) . . ?
C67 C68 C69 119.3(2) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C13 C14 C3 121.7(2) . . ?
C13 C14 H14 119.2 . . ?
C3 C14 H14 119.2 . . ?
C66 C111 C014 109.90(19) . . ?
C66 C111 C015 112.9(2) . . ?
C014 C111 C015 110.3(2) . . ?
C11 C4 C3 118.5(2) . . ?
C11 C4 C5 122.3(2) . . ?
C3 C4 C5 119.1(2) . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C9 C10 C5 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C5 C10 H10 119.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C111 C014 H01A 109.5 . . ?
C111 C014 H01B 109.5 . . ?
H01A C014 H01B 109.5 . . ?
C111 C014 H01C 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C111 C015 H01D 109.5 . . ?
C111 C015 H01E 109.5 . . ?
H01D C015 H01E 109.5 . . ?
C111 C015 H01F 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O4 C41 C42 105.9(2) . . ?
O4 C41 H41A 110.6 . . ?
C42 C41 H41A 110.6 . . ?
O4 C41 H41B 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C12 C11 C4 122.3(2) . . ?
C12 C11 H11 118.8 . . ?
C4 C11 H11 118.8 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C44 C43 C42 101.4(2) . . ?
C44 C43 H43A 111.5 . . ?
C42 C43 H43A 111.5 . . ?
C44 C43 H43B 111.5 . . ?
C42 C43 H43B 111.5 . . ?
H43A C43 H43B 109.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O5 C45 C46 104.3(2) . . ?
O5 C45 H45A 110.9 . . ?
C46 C45 H45A 110.9 . . ?
O5 C45 H45B 110.9 . . ?
C46 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
C43 C42 C41 103.1(2) . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
O4 C44 C43 105.9(2) . . ?
O4 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
O4 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
C49 C50 C51 102.9(3) . . ?
C49 C50 H50A 111.2 . . ?
C51 C50 H50A 111.2 . . ?
C49 C50 H50B 111.2 . . ?
C51 C50 H50B 111.2 . . ?
H50A C50 H50B 109.1 . . ?
C45 C46 C47 103.3(2) . . ?
C45 C46 H46A 111.1 . . ?
C47 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
C47 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
O6 C49 C50 105.0(2) . . ?
O6 C49 H49A 110.7 . . ?
C50 C49 H49A 110.7 . . ?
O6 C49 H49B 110.7 . . ?
C50 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
O5 C48 C47 105.5(2) . . ?
O5 C48 H48A 110.6 . . ?
C47 C48 H48A 110.6 . . ?
O5 C48 H48B 110.6 . . ?
C47 C48 H48B 110.6 . . ?
H48A C48 H48B 108.8 . . ?
O6 C52 C51 107.0(2) . . ?
O6 C52 H52A 110.3 . . ?
C51 C52 H52A 110.3 . . ?
O6 C52 H52B 110.3 . . ?
C51 C52 H52B 110.3 . . ?
H52A C52 H52B 108.6 . . ?
C46 C47 C48 104.4(3) . . ?
C46 C47 H47A 110.9 . . ?
C48 C47 H47A 110.9 . . ?
C46 C47 H47B 110.9 . . ?
C48 C47 H47B 110.9 . . ?
H47A C47 H47B 108.9 . . ?
C52 C51 C50 104.8(2) . . ?
C52 C51 H51A 110.8 . . ?
C50 C51 H51A 110.8 . . ?
C52 C51 H51B 110.8 . . ?
C50 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.059

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1813407'
_audit_update_record             
;
2017-12-26 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H140 K2 Mg2 N10 O8'
_chemical_formula_weight         1640.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.703(3)
_cell_length_b                   13.489(4)
_cell_length_c                   19.372(5)
_cell_angle_alpha                104.191(3)
_cell_angle_beta                 92.282(3)
_cell_angle_gamma                110.287(3)
_cell_volume                     2283.9(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7789
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.97

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   0.4585
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            13421
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.675
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             7652
_reflns_number_gt                6002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+5.1604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7652
_refine_ls_number_parameters     531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1567
_refine_ls_wR_factor_gt          0.1472
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.76471(10) 0.28705(7) 0.75174(5) 0.0143(2) Uani 1 1 d . . . . .
K1 K 0.65720(8) -0.02756(5) 0.41561(3) 0.02347(18) Uani 1 1 d . . . . .
O1 O 0.9414(2) 0.42592(16) 0.73685(11) 0.0218(5) Uani 1 1 d . . . . .
O2 O 0.9215(2) 0.29855(17) 0.83448(11) 0.0224(5) Uani 1 1 d . . . . .
O3 O 0.9150(3) 0.1478(2) 0.43555(13) 0.0370(6) Uani 1 1 d . . . . .
C45 C 0.1345(6) 0.9641(5) 0.9158(3) 0.0773(16) Uani 1 1 d . . . . .
H45A H 0.1543 0.9689 0.9673 0.093 Uiso 1 1 calc R U . . .
H45B H 0.1898 1.0367 0.9082 0.093 Uiso 1 1 calc R U . . .
N1 N 0.5971(3) 0.33564(18) 0.72537(12) 0.0148(5) Uani 1 1 d . . . . .
N2 N 0.5911(3) 0.17657(19) 0.78432(12) 0.0152(5) Uani 1 1 d . . . . .
N3 N 0.8116(3) 0.1847(2) 0.66322(13) 0.0200(5) Uani 1 1 d . . . . .
N4 N 0.7305(3) 0.1212(2) 0.61241(13) 0.0183(5) Uani 1 1 d . . . . .
N5 N 0.6509(3) 0.0575(2) 0.56148(14) 0.0261(6) Uani 1 1 d . . . . .
C1 C 0.4605(3) 0.2552(2) 0.72039(14) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.4571(3) 0.1685(2) 0.75309(14) 0.0145(6) Uani 1 1 d . . . . .
C3 C 0.3189(3) 0.0862(2) 0.75060(15) 0.0173(6) Uani 1 1 d . . . . .
H3 H 0.3131 0.0300 0.7769 0.021 Uiso 1 1 calc R U . . .
C4 C 0.1876(3) 0.0856(2) 0.71795(16) 0.0193(6) Uani 1 1 d . . . . .
H4 H 0.0903 0.0316 0.7232 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1902(3) 0.1669(2) 0.68585(15) 0.0189(6) Uani 1 1 d . . . . .
H5 H 0.0954 0.1715 0.6675 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3269(3) 0.2509(2) 0.68798(15) 0.0165(6) Uani 1 1 d . . . . .
H6 H 0.3280 0.3113 0.6664 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5952(3) 0.4249(2) 0.70041(15) 0.0143(6) Uani 1 1 d . . . . .
C8 C 0.5963(3) 0.5218(2) 0.74981(15) 0.0174(6) Uani 1 1 d . . . . .
C9 C 0.5917(3) 0.6086(2) 0.72463(16) 0.0220(7) Uani 1 1 d . . . . .
H9 H 0.5917 0.6734 0.7579 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5871(4) 0.6030(2) 0.65218(17) 0.0234(7) Uani 1 1 d . . . . .
H10 H 0.5824 0.6627 0.6357 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5895(3) 0.5092(2) 0.60414(16) 0.0214(6) Uani 1 1 d . . . . .
H11 H 0.5877 0.5054 0.5545 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5943(3) 0.4212(2) 0.62674(15) 0.0172(6) Uani 1 1 d . . . . .
C13 C 0.5979(4) 0.5286(3) 0.82951(16) 0.0230(7) Uani 1 1 d . . . . .
H13 H 0.6429 0.4760 0.8390 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6909(4) 0.6422(3) 0.87889(18) 0.0367(9) Uani 1 1 d . . . . .
H14A H 0.6436 0.6944 0.8749 0.055 Uiso 1 1 calc R U . . .
H14B H 0.7904 0.6667 0.8648 0.055 Uiso 1 1 calc R U . . .
H14C H 0.6983 0.6383 0.9287 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4408(4) 0.4916(3) 0.84853(18) 0.0364(9) Uani 1 1 d . . . . .
H15A H 0.3950 0.5437 0.8422 0.055 Uiso 1 1 calc R U . . .
H15B H 0.4439 0.4890 0.8987 0.055 Uiso 1 1 calc R U . . .
H15C H 0.3824 0.4183 0.8170 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5997(3) 0.3201(2) 0.57317(15) 0.0206(6) Uani 1 1 d . . . . .
H16 H 0.6004 0.2660 0.6003 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4651(4) 0.2648(3) 0.51550(17) 0.0295(7) Uani 1 1 d . . . . .
H17A H 0.3745 0.2493 0.5383 0.044 Uiso 1 1 calc R U . . .
H17B H 0.4685 0.1958 0.4857 0.044 Uiso 1 1 calc R U . . .
H17C H 0.4657 0.3136 0.4854 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7422(4) 0.3479(3) 0.5389(2) 0.0387(9) Uani 1 1 d . . . . .
H18A H 0.7409 0.3960 0.5085 0.058 Uiso 1 1 calc R U . . .
H18B H 0.7494 0.2800 0.5094 0.058 Uiso 1 1 calc R U . . .
H18C H 0.8278 0.3854 0.5767 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5900(3) 0.1028(2) 0.82529(15) 0.0153(6) Uani 1 1 d . . . . .
C20 C 0.5802(3) -0.0060(2) 0.79317(15) 0.0166(6) Uani 1 1 d . . . . .
C21 C 0.5893(3) -0.0725(2) 0.83637(16) 0.0204(6) Uani 1 1 d . . . . .
H21 H 0.5843 -0.1451 0.8145 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6053(4) -0.0356(3) 0.90990(16) 0.0232(7) Uani 1 1 d . . . . .
H22 H 0.6103 -0.0826 0.9385 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6141(3) 0.0702(2) 0.94213(15) 0.0216(6) Uani 1 1 d . . . . .
H23 H 0.6252 0.0956 0.9931 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6070(3) 0.1403(2) 0.90096(15) 0.0175(6) Uani 1 1 d . . . . .
C25 C 0.5634(3) -0.0511(2) 0.71199(15) 0.0188(6) Uani 1 1 d . . . . .
H25 H 0.5545 0.0065 0.6899 0.023 Uiso 1 1 calc R U . . .
C26 C 0.4233(4) -0.1540(3) 0.68382(17) 0.0272(7) Uani 1 1 d . . . . .
H26A H 0.4315 -0.2130 0.7028 0.041 Uiso 1 1 calc R U . . .
H26B H 0.4116 -0.1775 0.6312 0.041 Uiso 1 1 calc R U . . .
H26C H 0.3368 -0.1375 0.6994 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7004(4) -0.0755(3) 0.68870(16) 0.0232(7) Uani 1 1 d . . . . .
H27A H 0.7886 -0.0078 0.7044 0.035 Uiso 1 1 calc R U . . .
H27B H 0.6872 -0.1037 0.6362 0.035 Uiso 1 1 calc R U . . .
H27C H 0.7128 -0.1306 0.7106 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6147(4) 0.2563(2) 0.93700(15) 0.0220(7) Uani 1 1 d . . . . .
H28 H 0.6681 0.3045 0.9072 0.026 Uiso 1 1 calc R U . . .
C29 C 0.7005(4) 0.3046(3) 1.01314(17) 0.0323(8) Uani 1 1 d . . . . .
H29A H 0.7146 0.3826 1.0302 0.048 Uiso 1 1 calc R U . . .
H29B H 0.7974 0.2971 1.0126 0.048 Uiso 1 1 calc R U . . .
H29C H 0.6443 0.2650 1.0453 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4604(4) 0.2611(3) 0.93841(18) 0.0333(8) Uani 1 1 d . . . . .
H30A H 0.4061 0.2306 0.8896 0.050 Uiso 1 1 calc R U . . .
H30B H 0.4688 0.3377 0.9569 0.050 Uiso 1 1 calc R U . . .
H30C H 0.4069 0.2181 0.9696 0.050 Uiso 1 1 calc R U . . .
C31 C 0.9653(4) 0.5421(3) 0.7566(2) 0.0304(8) Uani 1 1 d . . . . .
H31A H 0.9377 0.5648 0.8050 0.037 Uiso 1 1 calc R U . . .
H31B H 0.9050 0.5584 0.7216 0.037 Uiso 1 1 calc R U . . .
C32 C 1.1278(4) 0.6015(3) 0.7562(2) 0.0367(9) Uani 1 1 d . . . . .
H32A H 1.1862 0.6154 0.8030 0.044 Uiso 1 1 calc R U . . .
H32B H 1.1466 0.6722 0.7446 0.044 Uiso 1 1 calc R U . . .
C33 C 1.1634(4) 0.5210(3) 0.6973(2) 0.0348(8) Uani 1 1 d . . . . .
H33A H 1.1337 0.5260 0.6492 0.042 Uiso 1 1 calc R U . . .
H33B H 1.2705 0.5335 0.7030 0.042 Uiso 1 1 calc R U . . .
C34 C 1.0718(4) 0.4120(3) 0.70850(19) 0.0274(7) Uani 1 1 d . . . . .
H34A H 1.0430 0.3534 0.6625 0.033 Uiso 1 1 calc R U . . .
H34B H 1.1283 0.3921 0.7430 0.033 Uiso 1 1 calc R U . . .
C35 C 1.0081(4) 0.3952(3) 0.89131(17) 0.0295(7) Uani 1 1 d . . . . .
H35A H 0.9424 0.4264 0.9194 0.035 Uiso 1 1 calc R U . . .
H35B H 1.0748 0.4520 0.8712 0.035 Uiso 1 1 calc R U . . .
C36 C 1.0967(4) 0.3585(3) 0.93807(19) 0.0393(9) Uani 1 1 d . . . . .
H36A H 1.0444 0.3387 0.9784 0.047 Uiso 1 1 calc R U . . .
H36B H 1.1959 0.4160 0.9574 0.047 Uiso 1 1 calc R U . . .
C37 C 1.1088(8) 0.2502(6) 0.8813(4) 0.0327(16) Uani 0.5 1 d . . P . .
C38 C 0.9678(4) 0.2085(3) 0.83784(18) 0.0297(7) Uani 1 1 d . . . . .
H38A H 0.8936 0.1566 0.8586 0.036 Uiso 1 1 calc R U . . .
H38B H 0.9747 0.1682 0.7888 0.036 Uiso 1 1 calc R U . . .
C39 C 1.0140(4) 0.2105(3) 0.5007(2) 0.0427(9) Uani 1 1 d . . . . .
H39A H 1.0880 0.1773 0.5079 0.051 Uiso 1 1 calc R U . . .
H39B H 0.9583 0.2127 0.5424 0.051 Uiso 1 1 calc R U . . .
C40 C 1.0906(4) 0.3260(3) 0.4930(2) 0.0436(10) Uani 1 1 d . . . . .
H40A H 1.0628 0.3802 0.5282 0.052 Uiso 1 1 calc R U . . .
H40B H 1.1998 0.3479 0.5002 0.052 Uiso 1 1 calc R U . . .
C41 C 1.0354(5) 0.3180(3) 0.4168(2) 0.0466(10) Uani 1 1 d . . . . .
H41A H 0.9544 0.3465 0.4157 0.056 Uiso 1 1 calc R U . . .
H41B H 1.1167 0.3587 0.3933 0.056 Uiso 1 1 calc R U . . .
C42 C 0.9809(4) 0.1974(3) 0.3817(2) 0.0404(9) Uani 1 1 d . . . . .
H42A H 0.9069 0.1768 0.3390 0.048 Uiso 1 1 calc R U . . .
H42B H 1.0640 0.1743 0.3666 0.048 Uiso 1 1 calc R U . . .
C43 C -0.0260(5) 0.9301(4) 0.8932(3) 0.0672(14) Uani 1 1 d . . . . .
H43A H -0.0562 0.9944 0.8995 0.081 Uiso 1 1 calc R U . . .
H43B H -0.0857 0.8803 0.9199 0.081 Uiso 1 1 calc R U . . .
C44 C -0.0397(5) 0.8712(5) 0.8147(3) 0.0641(15) Uani 1 1 d . . . . .
H44A H -0.1326 0.8055 0.8005 0.077 Uiso 1 1 calc R U . . .
H44B H -0.0420 0.9205 0.7847 0.077 Uiso 1 1 calc R U . . .
O4 O 0.0823(5) 0.8400(3) 0.80500(18) 0.0838(13) Uani 1 1 d . . . . .
C46 C 0.1783(5) 0.8780(4) 0.8703(2) 0.0543(11) Uani 1 1 d . . . . .
H46A H 0.2830 0.9087 0.8623 0.065 Uiso 1 1 calc R U . . .
H46B H 0.1658 0.8175 0.8928 0.065 Uiso 1 1 calc R U . . .
C37A C 1.0336(9) 0.2410(6) 0.9186(4) 0.0335(16) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.043(3) . ?
Mg1 N2 2.064(3) . ?
Mg1 N3 2.096(3) . ?
Mg1 O2 2.104(2) . ?
Mg1 O1 2.147(2) . ?
Mg1 C1 2.849(3) . ?
Mg1 C2 2.861(3) . ?
K1 O3 2.716(2) . ?
K1 N5 2.789(3) . ?
K1 N5 2.942(3) 2_656 ?
K1 C4 3.116(3) 2_656 ?
K1 C5 3.153(3) 2_656 ?
K1 C3 3.160(3) 2_656 ?
K1 C6 3.242(3) 2_656 ?
K1 C2 3.275(3) 2_656 ?
K1 C1 3.322(3) 2_656 ?
K1 K1 4.6612(15) 2_656 ?
O1 C31 1.450(4) . ?
O1 C34 1.452(4) . ?
O2 C35 1.443(4) . ?
O2 C38 1.448(4) . ?
O3 C42 1.430(4) . ?
O3 C39 1.431(4) . ?
C45 C43 1.476(7) . ?
C45 C46 1.476(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
N1 C1 1.373(4) . ?
N1 C7 1.409(4) . ?
N2 C2 1.370(4) . ?
N2 C19 1.414(4) . ?
N3 N4 1.174(4) . ?
N4 N5 1.171(4) . ?
N5 K1 2.942(3) 2_656 ?
C1 C6 1.394(4) . ?
C1 C2 1.452(4) . ?
C1 K1 3.322(3) 2_656 ?
C2 C3 1.403(4) . ?
C2 K1 3.275(3) 2_656 ?
C3 C4 1.396(4) . ?
C3 K1 3.160(3) 2_656 ?
C3 H3 1.0000 . ?
C4 C5 1.381(4) . ?
C4 K1 3.116(3) 2_656 ?
C4 H4 1.0000 . ?
C5 C6 1.406(4) . ?
C5 K1 3.153(3) 2_656 ?
C5 H5 1.0000 . ?
C6 K1 3.242(3) 2_656 ?
C6 H6 1.0000 . ?
C7 C8 1.414(4) . ?
C7 C12 1.415(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.523(4) . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.516(4) . ?
C13 C15 1.522(5) . ?
C13 C14 1.526(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.519(4) . ?
C16 C18 1.527(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.411(4) . ?
C19 C20 1.414(4) . ?
C20 C21 1.389(4) . ?
C20 C25 1.520(4) . ?
C21 C22 1.372(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.523(4) . ?
C25 C26 1.528(4) . ?
C25 C27 1.536(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.522(5) . ?
C28 C29 1.532(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.502(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.511(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.504(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.503(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.643(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C37A 1.046(10) . ?
C37 C38 1.428(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.525(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.516(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.490(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.509(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O4 1.392(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O4 C46 1.409(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 80.42(10) . . ?
N1 Mg1 N3 112.68(10) . . ?
N2 Mg1 N3 102.03(10) . . ?
N1 Mg1 O2 145.75(10) . . ?
N2 Mg1 O2 93.63(10) . . ?
N3 Mg1 O2 101.56(10) . . ?
N1 Mg1 O1 95.88(9) . . ?
N2 Mg1 O1 168.27(10) . . ?
N3 Mg1 O1 89.68(10) . . ?
O2 Mg1 O1 83.15(9) . . ?
N1 Mg1 C1 26.63(9) . . ?
N2 Mg1 C1 55.50(9) . . ?
N3 Mg1 C1 105.86(10) . . ?
O2 Mg1 C1 142.07(9) . . ?
O1 Mg1 C1 122.22(9) . . ?
N1 Mg1 C2 55.54(9) . . ?
N2 Mg1 C2 26.51(9) . . ?
N3 Mg1 C2 101.94(9) . . ?
O2 Mg1 C2 119.10(9) . . ?
O1 Mg1 C2 151.39(9) . . ?
C1 Mg1 C2 29.46(8) . . ?
O3 K1 N5 84.86(8) . . ?
O3 K1 N5 135.29(8) . 2_656 ?
N5 K1 N5 71.18(9) . 2_656 ?
O3 K1 C4 75.15(8) . 2_656 ?
N5 K1 C4 154.18(8) . 2_656 ?
N5 K1 C4 134.64(8) 2_656 2_656 ?
O3 K1 C5 87.28(8) . 2_656 ?
N5 K1 C5 140.11(8) . 2_656 ?
N5 K1 C5 134.78(8) 2_656 2_656 ?
C4 K1 C5 25.44(8) 2_656 2_656 ?
O3 K1 C3 88.53(7) . 2_656 ?
N5 K1 C3 171.25(8) . 2_656 ?
N5 K1 C3 110.21(8) 2_656 2_656 ?
C4 K1 C3 25.69(8) 2_656 2_656 ?
C5 K1 C3 44.86(8) 2_656 2_656 ?
O3 K1 C6 112.60(8) . 2_656 ?
N5 K1 C6 137.18(8) . 2_656 ?
N5 K1 C6 110.56(8) 2_656 2_656 ?
C4 K1 C6 44.24(7) 2_656 2_656 ?
C5 K1 C6 25.35(7) 2_656 2_656 ?
C3 K1 C6 51.07(7) 2_656 2_656 ?
O3 K1 C2 113.58(7) . 2_656 ?
N5 K1 C2 160.20(8) . 2_656 ?
N5 K1 C2 89.88(7) 2_656 2_656 ?
C4 K1 C2 45.01(7) 2_656 2_656 ?
C5 K1 C2 52.45(7) 2_656 2_656 ?
C3 K1 C2 25.10(7) 2_656 2_656 ?
C6 K1 C2 43.98(7) 2_656 2_656 ?
O3 K1 C1 127.09(7) . 2_656 ?
N5 K1 C1 144.23(8) . 2_656 ?
N5 K1 C1 90.46(7) 2_656 2_656 ?
C4 K1 C1 51.95(7) 2_656 2_656 ?
C5 K1 C1 44.56(7) 2_656 2_656 ?
C3 K1 C1 44.21(7) 2_656 2_656 ?
C6 K1 C1 24.49(7) 2_656 2_656 ?
C2 K1 C1 25.41(7) 2_656 2_656 ?
O3 K1 K1 113.26(6) . 2_656 ?
N5 K1 K1 36.68(6) . 2_656 ?
N5 K1 K1 34.50(5) 2_656 2_656 ?
C4 K1 K1 169.13(6) 2_656 2_656 ?
C5 K1 K1 154.64(6) 2_656 2_656 ?
C3 K1 K1 144.04(6) 2_656 2_656 ?
C6 K1 K1 131.34(6) 2_656 2_656 ?
C2 K1 K1 124.17(6) 2_656 2_656 ?
C1 K1 K1 119.38(5) 2_656 2_656 ?
C31 O1 C34 108.5(2) . . ?
C31 O1 Mg1 131.25(19) . . ?
C34 O1 Mg1 119.97(18) . . ?
C35 O2 C38 109.6(2) . . ?
C35 O2 Mg1 127.24(19) . . ?
C38 O2 Mg1 122.97(19) . . ?
C42 O3 C39 105.1(3) . . ?
C42 O3 K1 126.5(2) . . ?
C39 O3 K1 128.4(2) . . ?
C43 C45 C46 105.2(4) . . ?
C43 C45 H45A 110.7 . . ?
C46 C45 H45A 110.7 . . ?
C43 C45 H45B 110.7 . . ?
C46 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C1 N1 C7 114.9(2) . . ?
C1 N1 Mg1 111.54(18) . . ?
C7 N1 Mg1 132.57(19) . . ?
C2 N2 C19 117.4(2) . . ?
C2 N2 Mg1 111.22(17) . . ?
C19 N2 Mg1 130.94(19) . . ?
N4 N3 Mg1 128.8(2) . . ?
N5 N4 N3 179.2(3) . . ?
N4 N5 K1 139.4(2) . . ?
N4 N5 K1 108.82(19) . 2_656 ?
K1 N5 K1 108.83(9) . 2_656 ?
N1 C1 C6 125.8(3) . . ?
N1 C1 C2 116.1(3) . . ?
C6 C1 C2 118.1(3) . . ?
N1 C1 Mg1 41.84(13) . . ?
C6 C1 Mg1 163.1(2) . . ?
C2 C1 Mg1 75.73(16) . . ?
N1 C1 K1 120.90(16) . 2_656 ?
C6 C1 K1 74.55(16) . 2_656 ?
C2 C1 K1 75.49(15) . 2_656 ?
Mg1 C1 K1 101.62(8) . 2_656 ?
N2 C2 C3 126.5(3) . . ?
N2 C2 C1 115.8(2) . . ?
C3 C2 C1 117.7(3) . . ?
N2 C2 Mg1 42.27(13) . . ?
C3 C2 Mg1 164.5(2) . . ?
C1 C2 Mg1 74.81(16) . . ?
N2 C2 K1 118.80(17) . 2_656 ?
C3 C2 K1 72.84(16) . 2_656 ?
C1 C2 K1 79.09(15) . 2_656 ?
Mg1 C2 K1 102.48(8) . 2_656 ?
C4 C3 C2 122.3(3) . . ?
C4 C3 K1 75.40(16) . 2_656 ?
C2 C3 K1 82.05(16) . 2_656 ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
K1 C3 H3 118.7 2_656 . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 K1 78.76(17) . 2_656 ?
C3 C4 K1 78.91(17) . 2_656 ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
K1 C4 H4 119.6 2_656 . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 K1 75.80(17) . 2_656 ?
C6 C5 K1 80.89(16) . 2_656 ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
K1 C5 H5 120.4 2_656 . ?
C1 C6 C5 122.9(3) . . ?
C1 C6 K1 80.96(16) . 2_656 ?
C5 C6 K1 73.76(16) . 2_656 ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
K1 C6 H6 118.5 2_656 . ?
N1 C7 C8 119.7(2) . . ?
N1 C7 C12 121.7(2) . . ?
C8 C7 C12 118.6(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C13 120.7(3) . . ?
C7 C8 C13 119.9(3) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 C16 120.4(3) . . ?
C7 C12 C16 119.6(3) . . ?
C15 C13 C8 110.8(3) . . ?
C15 C13 C14 110.1(3) . . ?
C8 C13 C14 113.8(3) . . ?
C15 C13 H13 107.3 . . ?
C8 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 112.8(3) . . ?
C12 C16 C18 111.0(3) . . ?
C17 C16 C18 110.4(3) . . ?
C12 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.6(2) . . ?
C24 C19 N2 119.1(2) . . ?
C20 C19 N2 122.2(2) . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 C25 119.1(3) . . ?
C19 C20 C25 121.2(2) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 119.7(3) . . ?
C23 C24 C28 120.5(3) . . ?
C19 C24 C28 119.8(3) . . ?
C20 C25 C26 111.6(2) . . ?
C20 C25 C27 111.1(2) . . ?
C26 C25 C27 110.2(2) . . ?
C20 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C24 111.2(3) . . ?
C30 C28 C29 109.7(3) . . ?
C24 C28 C29 113.7(3) . . ?
C30 C28 H28 107.3 . . ?
C24 C28 H28 107.3 . . ?
C29 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 106.0(3) . . ?
O1 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C33 102.1(3) . . ?
C31 C32 H32A 111.3 . . ?
C33 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
C33 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C34 C33 C32 102.3(3) . . ?
C34 C33 H33A 111.3 . . ?
C32 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
C32 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
O1 C34 C33 106.0(3) . . ?
O1 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
O1 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
O2 C35 C36 106.2(3) . . ?
O2 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O2 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 C37 101.9(3) . . ?
C35 C36 H36A 111.4 . . ?
C37 C36 H36A 111.4 . . ?
C35 C36 H36B 111.4 . . ?
C37 C36 H36B 111.4 . . ?
H36A C36 H36B 109.3 . . ?
C37A C37 C38 76.6(6) . . ?
C37A C37 C36 59.4(6) . . ?
C38 C37 C36 100.0(5) . . ?
C37 C38 O2 109.7(4) . . ?
C37 C38 H38A 109.7 . . ?
O2 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
O2 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O3 C39 C40 106.5(3) . . ?
O3 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O3 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C41 C40 C39 104.3(3) . . ?
C41 C40 H40A 110.9 . . ?
C39 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C39 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C42 C41 C40 102.5(3) . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
O3 C42 C41 104.8(3) . . ?
O3 C42 H42A 110.8 . . ?
C41 C42 H42A 110.8 . . ?
O3 C42 H42B 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C45 C43 C44 101.3(4) . . ?
C45 C43 H43A 111.5 . . ?
C44 C43 H43A 111.5 . . ?
C45 C43 H43B 111.5 . . ?
C44 C43 H43B 111.5 . . ?
H43A C43 H43B 109.3 . . ?
O4 C44 C43 107.9(4) . . ?
O4 C44 H44A 110.1 . . ?
C43 C44 H44A 110.1 . . ?
O4 C44 H44B 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C44 O4 C46 110.2(4) . . ?
O4 C46 C45 104.8(4) . . ?
O4 C46 H46A 110.8 . . ?
C45 C46 H46A 110.8 . . ?
O4 C46 H46B 110.8 . . ?
C45 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1813405'
_audit_update_record             
;
2017-12-26 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H76 K Mg N2 O3'
_chemical_formula_weight         864.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.745(3)
_cell_length_b                   16.854(3)
_cell_length_c                   28.794(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10067(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9362
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             3752
_exptl_transmission_factor_min   0.4701
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            61755
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.710
_diffrn_reflns_theta_max         25.292
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9049
_reflns_number_gt                6745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+12.4855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9049
_refine_ls_number_parameters     559
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1821
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.49442(4) 0.45361(5) 0.54068(3) 0.0174(2) Uani 1 1 d . . . . .
K1 K 0.48550(3) 0.52072(4) 0.69073(2) 0.02908(18) Uani 1 1 d . . . . .
O1 O 0.48881(12) 0.66282(13) 0.64871(7) 0.0418(6) Uani 1 1 d . . . . .
O2 O 0.39225(11) 0.54762(14) 0.75289(8) 0.0451(6) Uani 1 1 d . . . . .
O3 O 0.56320(12) 0.57326(15) 0.75998(8) 0.0515(6) Uani 1 1 d . . . . .
N1 N 0.42852(10) 0.41318(12) 0.58707(7) 0.0177(4) Uani 1 1 d . . . . .
N2 N 0.55684(10) 0.40885(12) 0.58783(7) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.45648(12) 0.38402(14) 0.62698(8) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.52657(12) 0.38170(14) 0.62734(8) 0.0156(5) Uani 1 1 d . . . . .
C3 C 0.55753(12) 0.35457(15) 0.66753(8) 0.0199(5) Uani 1 1 d . . . . .
H3 H 0.6057 0.3527 0.6682 0.024 Uiso 1 1 calc R U . . .
C4 C 0.52316(13) 0.33202(16) 0.70745(9) 0.0235(6) Uani 1 1 d . . . . .
H4 H 0.5468 0.3155 0.7362 0.028 Uiso 1 1 calc R U . . .
C5 C 0.45626(13) 0.33421(15) 0.70711(9) 0.0229(6) Uani 1 1 d . . . . .
H5 H 0.4315 0.3167 0.7351 0.027 Uiso 1 1 calc R U . . .
C6 C 0.42346(12) 0.35948(15) 0.66706(9) 0.0200(5) Uani 1 1 d . . . . .
H6 H 0.3754 0.3553 0.6661 0.024 Uiso 1 1 calc R U . . .
C7 C 0.36085(12) 0.40414(15) 0.58091(8) 0.0190(5) Uani 1 1 d . . . . .
C8 C 0.31935(13) 0.46993(16) 0.58437(9) 0.0226(6) Uani 1 1 d . . . . .
C9 C 0.25369(14) 0.46053(18) 0.57441(10) 0.0301(6) Uani 1 1 d . . . . .
H9 H 0.2257 0.5049 0.5768 0.036 Uiso 1 1 calc R U . . .
C10 C 0.22904(14) 0.38796(19) 0.56119(10) 0.0337(7) Uani 1 1 d . . . . .
H10 H 0.1844 0.3825 0.5545 0.040 Uiso 1 1 calc R U . . .
C11 C 0.26969(14) 0.32306(18) 0.55772(10) 0.0305(7) Uani 1 1 d . . . . .
H11 H 0.2525 0.2732 0.5486 0.037 Uiso 1 1 calc R U . . .
C12 C 0.33552(13) 0.32953(16) 0.56731(9) 0.0228(6) Uani 1 1 d . . . . .
C13 C 0.34440(14) 0.55148(17) 0.59849(10) 0.0300(6) Uani 1 1 d . . . . .
H13 H 0.3914 0.5459 0.6055 0.036 Uiso 1 1 calc R U . . .
C14 C 0.33773(17) 0.61129(19) 0.55892(12) 0.0408(8) Uani 1 1 d . . . . .
H14A H 0.3634 0.5936 0.5323 0.061 Uiso 1 1 calc R U . . .
H14B H 0.3531 0.6633 0.5693 0.061 Uiso 1 1 calc R U . . .
H14C H 0.2923 0.6153 0.5498 0.061 Uiso 1 1 calc R U . . .
C15 C 0.31135(18) 0.5819(2) 0.64236(11) 0.0465(8) Uani 1 1 d . . . . .
H15A H 0.2650 0.5873 0.6367 0.070 Uiso 1 1 calc R U . . .
H15B H 0.3294 0.6337 0.6508 0.070 Uiso 1 1 calc R U . . .
H15C H 0.3185 0.5443 0.6678 0.070 Uiso 1 1 calc R U . . .
C16 C 0.38029(14) 0.25911(16) 0.56036(10) 0.0274(6) Uani 1 1 d . . . . .
H16 H 0.4191 0.2678 0.5803 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3501(2) 0.1804(2) 0.57474(16) 0.0602(11) Uani 1 1 d . . . . .
H17A H 0.3339 0.1845 0.6066 0.090 Uiso 1 1 calc R U . . .
H17B H 0.3827 0.1384 0.5731 0.090 Uiso 1 1 calc R U . . .
H17C H 0.3144 0.1677 0.5538 0.090 Uiso 1 1 calc R U . . .
C18 C 0.40323(18) 0.2548(2) 0.50994(11) 0.0451(8) Uani 1 1 d . . . . .
H18A H 0.3660 0.2471 0.4894 0.068 Uiso 1 1 calc R U . . .
H18B H 0.4332 0.2102 0.5064 0.068 Uiso 1 1 calc R U . . .
H18C H 0.4252 0.3043 0.5017 0.068 Uiso 1 1 calc R U . . .
C19 C 0.62295(12) 0.39081(15) 0.58098(8) 0.0171(5) Uani 1 1 d . . . . .
C20 C 0.64249(13) 0.31234(15) 0.57061(8) 0.0212(6) Uani 1 1 d . . . . .
C21 C 0.70719(14) 0.29722(18) 0.56096(9) 0.0290(6) Uani 1 1 d . . . . .
H21 H 0.7205 0.2445 0.5543 0.035 Uiso 1 1 calc R U . . .
C22 C 0.75255(14) 0.35764(19) 0.56087(10) 0.0337(7) Uani 1 1 d . . . . .
H22 H 0.7966 0.3462 0.5546 0.040 Uiso 1 1 calc R U . . .
C23 C 0.73336(13) 0.43436(18) 0.56988(10) 0.0296(6) Uani 1 1 d . . . . .
H23 H 0.7644 0.4758 0.5692 0.036 Uiso 1 1 calc R U . . .
C24 C 0.66915(12) 0.45259(16) 0.57997(8) 0.0207(5) Uani 1 1 d . . . . .
C25 C 0.59345(14) 0.24539(16) 0.56713(9) 0.0258(6) Uani 1 1 d . . . . .
H25 H 0.5506 0.2676 0.5761 0.031 Uiso 1 1 calc R U . . .
C26 C 0.60836(18) 0.1771(2) 0.60038(13) 0.0470(9) Uani 1 1 d . . . . .
H26A H 0.5727 0.1389 0.5999 0.071 Uiso 1 1 calc R U . . .
H26B H 0.6137 0.1979 0.6319 0.071 Uiso 1 1 calc R U . . .
H26C H 0.6482 0.1506 0.5906 0.071 Uiso 1 1 calc R U . . .
C27 C 0.58774(19) 0.2153(2) 0.51729(11) 0.0461(9) Uani 1 1 d . . . . .
H27A H 0.5761 0.2594 0.4968 0.069 Uiso 1 1 calc R U . . .
H27B H 0.5543 0.1742 0.5157 0.069 Uiso 1 1 calc R U . . .
H27C H 0.6291 0.1928 0.5074 0.069 Uiso 1 1 calc R U . . .
C28 C 0.64816(13) 0.53699(16) 0.59090(9) 0.0241(6) Uani 1 1 d . . . . .
H28 H 0.6050 0.5451 0.5762 0.029 Uiso 1 1 calc R U . . .
C29 C 0.69327(16) 0.60123(19) 0.57165(11) 0.0382(7) Uani 1 1 d . . . . .
H29A H 0.7347 0.5989 0.5880 0.057 Uiso 1 1 calc R U . . .
H29B H 0.6737 0.6536 0.5763 0.057 Uiso 1 1 calc R U . . .
H29C H 0.7002 0.5923 0.5384 0.057 Uiso 1 1 calc R U . . .
C30 C 0.63934(14) 0.54684(18) 0.64343(10) 0.0319(7) Uani 1 1 d . . . . .
H30A H 0.6125 0.5036 0.6554 0.048 Uiso 1 1 calc R U . . .
H30B H 0.6183 0.5978 0.6498 0.048 Uiso 1 1 calc R U . . .
H30C H 0.6816 0.5455 0.6587 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4818(2) 0.7278(2) 0.68011(12) 0.0512(9) Uani 1 1 d . . . . .
H31A H 0.5104 0.7206 0.7073 0.061 Uiso 1 1 calc R U . . .
H31B H 0.4368 0.7314 0.6912 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4998(3) 0.8009(3) 0.65443(16) 0.0741(14) Uani 1 1 d . . . . .
H32A H 0.4714 0.8457 0.6630 0.089 Uiso 1 1 calc R U . . .
H32B H 0.5451 0.8159 0.6607 0.089 Uiso 1 1 calc R U . . .
C33 C 0.4909(4) 0.7787(3) 0.60552(17) 0.119(3) Uani 1 1 d . . . . .
H33 H 0.4800 0.8128 0.5805 0.142 Uiso 1 1 calc R U . . .
C34 C 0.50239(19) 0.6932(2) 0.60334(12) 0.0458(9) Uani 1 1 d . . . . .
H34A H 0.4738 0.6683 0.5800 0.055 Uiso 1 1 calc R U . . .
H34B H 0.5477 0.6822 0.5947 0.055 Uiso 1 1 calc R U . . .
C35 C 0.35394(17) 0.6154(2) 0.76668(11) 0.0440(8) Uani 1 1 d . . . . .
H35A H 0.3344 0.6411 0.7391 0.053 Uiso 1 1 calc R U . . .
H35B H 0.3810 0.6549 0.7831 0.053 Uiso 1 1 calc R U . . .
C36 C 0.30232(16) 0.5838(2) 0.79851(13) 0.0486(9) Uani 1 1 d . . . . .
H36A H 0.2904 0.6233 0.8225 0.058 Uiso 1 1 calc R U . . .
H36B H 0.2633 0.5683 0.7809 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3347(2) 0.5126(2) 0.81981(13) 0.0511(9) Uani 1 1 d . . . . .
H37A H 0.3026 0.4736 0.8311 0.061 Uiso 1 1 calc R U . . .
H37B H 0.3631 0.5282 0.8459 0.061 Uiso 1 1 calc R U . . .
C38 C 0.37359(19) 0.4790(2) 0.77956(12) 0.0498(9) Uani 1 1 d . . . . .
H38 H 0.3369 0.4607 0.7597 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5364(2) 0.6137(2) 0.79932(13) 0.0531(10) Uani 1 1 d . . . . .
H39A H 0.4905 0.6267 0.7939 0.064 Uiso 1 1 calc R U . . .
H39B H 0.5602 0.6635 0.8056 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5430(2) 0.5590(3) 0.83781(17) 0.0794(14) Uani 1 1 d . . . . .
H40A H 0.5073 0.5199 0.8380 0.095 Uiso 1 1 calc R U . . .
H40B H 0.5434 0.5876 0.8678 0.095 Uiso 1 1 calc R U . . .
C41 C 0.6060(2) 0.5194(3) 0.82901(16) 0.0774(14) Uani 1 1 d . . . . .
H41A H 0.6417 0.5483 0.8444 0.093 Uiso 1 1 calc R U . . .
H41B H 0.6056 0.4638 0.8402 0.093 Uiso 1 1 calc R U . . .
C42 C 0.6124(2) 0.5226(3) 0.77765(14) 0.0660(12) Uani 1 1 d . . . . .
H42A H 0.6554 0.5434 0.7690 0.079 Uiso 1 1 calc R U . . .
H42B H 0.6078 0.4687 0.7644 0.079 Uiso 1 1 calc R U . . .
C43 C 0.2194(2) 0.3239(3) 0.68191(13) 0.0586(11) Uani 1 1 d . . . . .
H43A H 0.1724 0.3283 0.6836 0.088 Uiso 1 1 calc R U . . .
H43B H 0.2311 0.2825 0.6595 0.088 Uiso 1 1 calc R U . . .
H43C H 0.2377 0.3747 0.6719 0.088 Uiso 1 1 calc R U . . .
C44 C 0.24567(15) 0.3025(2) 0.72899(11) 0.0383(7) Uani 1 1 d . . . . .
C45 C 0.29700(16) 0.2507(2) 0.73342(12) 0.0433(8) Uani 1 1 d . . . . .
H45 H 0.3154 0.2277 0.7064 0.052 Uiso 1 1 calc R U . . .
C46 C 0.32198(17) 0.2318(2) 0.77651(13) 0.0514(10) Uani 1 1 d . . . . .
H46 H 0.3576 0.1966 0.7788 0.062 Uiso 1 1 calc R U . . .
C47 C 0.29552(17) 0.2638(2) 0.81630(12) 0.0474(9) Uani 1 1 d . . . . .
H47 H 0.3126 0.2505 0.8459 0.057 Uiso 1 1 calc R U . . .
C48 C 0.24412(16) 0.3152(2) 0.81271(11) 0.0415(8) Uani 1 1 d . . . . .
H48 H 0.2257 0.3377 0.8399 0.050 Uiso 1 1 calc R U . . .
C49 C 0.21935(16) 0.3341(2) 0.76945(11) 0.0402(8) Uani 1 1 d . . . . .
H49 H 0.1837 0.3693 0.7673 0.048 Uiso 1 1 calc R U . . .
C50 C 0.5120(3) 0.4842(4) 0.9600(2) 0.0881(16) Uani 1 1 d . U . . .
C51 C 0.6003(3) 0.5133(4) 1.0110(2) 0.1025(18) Uani 1 1 d . U . . .
C52 C 0.5634(6) 0.4923(6) 0.9652(4) 0.161(3) Uani 1 1 d . U . . .
C53 C 0.4648(4) 0.4933(5) 0.9936(3) 0.128(3) Uani 1 1 d . U . . .
C54 C 0.4327(5) 0.4714(5) 0.9530(3) 0.149(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.022(2) . ?
Mg1 N1 2.029(2) . ?
Mg1 Mg1 2.8261(16) 5_666 ?
Mg1 C2 2.853(3) . ?
Mg1 C1 2.858(3) . ?
K1 O2 2.674(2) . ?
K1 O1 2.684(2) . ?
K1 O3 2.713(2) . ?
K1 C1 3.006(2) . ?
K1 C6 3.083(3) . ?
K1 C2 3.090(2) . ?
K1 C5 3.236(3) . ?
K1 C3 3.243(3) . ?
K1 C4 3.310(3) . ?
K1 C30 3.498(3) . ?
K1 C31 3.504(4) . ?
K1 C38 3.525(4) . ?
O1 C31 1.428(4) . ?
O1 C34 1.431(4) . ?
O2 C38 1.441(4) . ?
O2 C35 1.447(4) . ?
O3 C42 1.425(5) . ?
O3 C39 1.435(4) . ?
N1 C1 1.378(3) . ?
N1 C7 1.423(3) . ?
N2 C2 1.378(3) . ?
N2 C19 1.418(3) . ?
C1 C6 1.404(3) . ?
C1 C2 1.455(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.405(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.388(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.405(4) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 C8 1.407(4) . ?
C7 C12 1.418(4) . ?
C8 C9 1.401(4) . ?
C8 C13 1.525(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.520(4) . ?
C13 C15 1.526(4) . ?
C13 C14 1.528(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.524(4) . ?
C16 C18 1.529(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.415(4) . ?
C19 C24 1.416(4) . ?
C20 C21 1.394(4) . ?
C20 C25 1.522(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.521(4) . ?
C25 C27 1.527(4) . ?
C25 C26 1.529(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.533(4) . ?
C28 C29 1.535(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.484(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.469(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.462(6) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.507(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.506(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.520(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38 1.0000 . ?
C39 C40 1.449(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.491(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.486(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.505(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.383(5) . ?
C44 C49 1.393(5) . ?
C45 C46 1.382(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C52 1.086(11) . ?
C50 C53 1.386(10) . ?
C50 C53 1.470(10) 5_667 ?
C50 C54 1.671(12) . ?
C51 C54 1.270(10) 5_667 ?
C51 C53 1.363(10) 5_667 ?
C51 C52 1.565(12) . ?
C52 C53 1.345(12) 5_667 ?
C53 C52 1.345(12) 5_667 ?
C53 C51 1.363(10) 5_667 ?
C53 C54 1.397(11) . ?
C53 C50 1.470(10) 5_667 ?
C53 C53 1.521(17) 5_667 ?
C54 C51 1.270(10) 5_667 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 82.19(9) . . ?
N2 Mg1 Mg1 135.28(8) . 5_666 ?
N1 Mg1 Mg1 141.87(8) . 5_666 ?
N2 Mg1 C2 26.44(8) . . ?
N1 Mg1 C2 55.88(8) . . ?
Mg1 Mg1 C2 160.20(7) 5_666 . ?
N2 Mg1 C1 55.91(8) . . ?
N1 Mg1 C1 26.41(8) . . ?
Mg1 Mg1 C1 165.99(7) 5_666 . ?
C2 Mg1 C1 29.51(7) . . ?
O2 K1 O1 99.72(7) . . ?
O2 K1 O3 83.25(8) . . ?
O1 K1 O3 91.42(8) . . ?
O2 K1 C1 113.18(7) . . ?
O1 K1 C1 114.44(7) . . ?
O3 K1 C1 144.87(7) . . ?
O2 K1 C6 89.74(7) . . ?
O1 K1 C6 134.23(7) . . ?
O3 K1 C6 134.28(8) . . ?
C1 K1 C6 26.63(6) . . ?
O2 K1 C2 136.34(7) . . ?
O1 K1 C2 113.79(7) . . ?
O3 K1 C2 121.19(7) . . ?
C1 K1 C2 27.56(7) . . ?
C6 K1 C2 46.86(6) . . ?
O2 K1 C5 86.07(7) . . ?
O1 K1 C5 159.60(7) . . ?
O3 K1 C5 108.74(8) . . ?
C1 K1 C5 46.14(6) . . ?
C6 K1 C5 25.55(7) . . ?
C2 K1 C5 53.22(6) . . ?
O2 K1 C3 128.13(7) . . ?
O1 K1 C3 131.74(7) . . ?
O3 K1 C3 99.17(7) . . ?
C1 K1 C3 45.97(6) . . ?
C6 K1 C3 52.11(7) . . ?
C2 K1 C3 25.40(6) . . ?
C5 K1 C3 43.76(7) . . ?
O2 K1 C4 103.66(7) . . ?
O1 K1 C4 156.47(7) . . ?
O3 K1 C4 93.81(7) . . ?
C1 K1 C4 53.12(7) . . ?
C6 K1 C4 44.26(7) . . ?
C2 K1 C4 44.95(6) . . ?
C5 K1 C4 24.45(7) . . ?
C3 K1 C4 24.73(6) . . ?
O2 K1 C30 154.07(7) . . ?
O1 K1 C30 71.87(7) . . ?
O3 K1 C30 72.72(7) . . ?
C1 K1 C30 92.37(7) . . ?
C6 K1 C30 113.94(7) . . ?
C2 K1 C30 67.28(7) . . ?
C5 K1 C30 110.49(7) . . ?
C3 K1 C30 66.93(7) . . ?
C4 K1 C30 87.83(7) . . ?
O2 K1 C31 82.75(8) . . ?
O1 K1 C31 21.96(7) . . ?
O3 K1 C31 75.63(9) . . ?
C1 K1 C31 134.88(8) . . ?
C6 K1 C31 148.16(9) . . ?
C2 K1 C31 135.21(8) . . ?
C5 K1 C31 167.45(9) . . ?
C3 K1 C31 148.42(8) . . ?
C4 K1 C31 167.09(9) . . ?
C30 K1 C31 81.98(9) . . ?
O2 K1 C38 21.83(8) . . ?
O1 K1 C38 121.45(8) . . ?
O3 K1 C38 85.58(9) . . ?
C1 K1 C38 99.12(8) . . ?
C6 K1 C38 73.13(7) . . ?
C2 K1 C38 117.33(8) . . ?
C5 K1 C38 64.99(8) . . ?
C3 K1 C38 106.31(8) . . ?
C4 K1 C38 81.86(8) . . ?
C30 K1 C38 155.30(9) . . ?
C31 K1 C38 104.33(9) . . ?
C31 O1 C34 108.9(3) . . ?
C31 O1 K1 113.36(19) . . ?
C34 O1 K1 137.36(19) . . ?
C38 O2 C35 109.9(2) . . ?
C38 O2 K1 114.53(18) . . ?
C35 O2 K1 135.6(2) . . ?
C42 O3 C39 106.3(3) . . ?
C42 O3 K1 119.5(2) . . ?
C39 O3 K1 120.4(2) . . ?
C1 N1 C7 118.8(2) . . ?
C1 N1 Mg1 112.66(16) . . ?
C7 N1 Mg1 128.20(16) . . ?
C2 N2 C19 119.0(2) . . ?
C2 N2 Mg1 112.74(16) . . ?
C19 N2 Mg1 127.28(15) . . ?
N1 C1 C6 125.8(2) . . ?
N1 C1 C2 115.9(2) . . ?
C6 C1 C2 118.3(2) . . ?
N1 C1 Mg1 40.93(11) . . ?
C6 C1 Mg1 165.84(18) . . ?
C2 C1 Mg1 75.04(13) . . ?
N1 C1 K1 108.67(15) . . ?
C6 C1 K1 79.73(14) . . ?
C2 C1 K1 79.41(13) . . ?
Mg1 C1 K1 99.27(7) . . ?
N2 C2 C3 125.6(2) . . ?
N2 C2 C1 116.2(2) . . ?
C3 C2 C1 118.2(2) . . ?
N2 C2 Mg1 40.82(11) . . ?
C3 C2 Mg1 165.63(18) . . ?
C1 C2 Mg1 75.45(13) . . ?
N2 C2 K1 111.20(15) . . ?
C3 C2 K1 83.44(14) . . ?
C1 C2 K1 73.03(13) . . ?
Mg1 C2 K1 97.47(7) . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 K1 71.16(14) . . ?
C4 C3 K1 80.29(15) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
K1 C3 H3 118.9 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 K1 74.78(15) . . ?
C3 C4 K1 74.98(15) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
K1 C4 H4 120.2 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 K1 80.76(16) . . ?
C6 C5 K1 71.13(14) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
K1 C5 H5 120.1 . . ?
C1 C6 C5 121.8(2) . . ?
C1 C6 K1 73.64(14) . . ?
C5 C6 K1 83.32(15) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
K1 C6 H6 119.0 . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 N1 120.7(2) . . ?
C12 C7 N1 119.7(2) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 C13 119.2(2) . . ?
C7 C8 C13 121.4(2) . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 C16 120.7(2) . . ?
C7 C12 C16 120.2(2) . . ?
C8 C13 C15 111.8(3) . . ?
C8 C13 C14 111.4(2) . . ?
C15 C13 C14 110.8(3) . . ?
C8 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 113.1(3) . . ?
C12 C16 C18 110.6(2) . . ?
C17 C16 C18 110.1(3) . . ?
C12 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.3(2) . . ?
C20 C19 N2 120.4(2) . . ?
C24 C19 N2 120.0(2) . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 C25 119.7(2) . . ?
C19 C20 C25 121.0(2) . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 119.2(2) . . ?
C23 C24 C28 121.4(2) . . ?
C19 C24 C28 119.3(2) . . ?
C20 C25 C27 111.1(2) . . ?
C20 C25 C26 112.4(2) . . ?
C27 C25 C26 110.7(3) . . ?
C20 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 109.9(2) . . ?
C24 C28 C29 114.2(2) . . ?
C30 C28 C29 110.7(2) . . ?
C24 C28 H28 107.3 . . ?
C30 C28 H28 107.3 . . ?
C29 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 K1 118.66(17) . . ?
C28 C30 H30A 109.5 . . ?
K1 C30 H30A 41.5 . . ?
C28 C30 H30B 109.5 . . ?
K1 C30 H30B 68.4 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
K1 C30 H30C 129.6 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 107.2(3) . . ?
O1 C31 K1 44.68(15) . . ?
C32 C31 K1 149.8(3) . . ?
O1 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
K1 C31 H31A 78.2 . . ?
O1 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
K1 C31 H31B 93.1 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 C31 103.6(4) . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C34 C33 C32 105.8(4) . . ?
C34 C33 H33 127.1 . . ?
C32 C33 H33 127.1 . . ?
O1 C34 C33 106.3(3) . . ?
O1 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
O1 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
O2 C35 C36 106.1(3) . . ?
O2 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O2 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C37 C36 C35 102.3(3) . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
C36 C37 C38 102.8(3) . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37B 111.2 . . ?
C38 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
O2 C38 C37 104.5(3) . . ?
O2 C38 K1 43.65(13) . . ?
C37 C38 K1 145.9(2) . . ?
O2 C38 H38 98.5 . . ?
C37 C38 H38 98.5 . . ?
K1 C38 H38 98.5 . . ?
O3 C39 C40 105.4(3) . . ?
O3 C39 H39A 110.7 . . ?
C40 C39 H39A 110.7 . . ?
O3 C39 H39B 110.7 . . ?
C40 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C39 C40 C41 103.8(4) . . ?
C39 C40 H40A 111.0 . . ?
C41 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
C41 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C42 C41 C40 103.3(4) . . ?
C42 C41 H41A 111.1 . . ?
C40 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C40 C41 H41B 111.1 . . ?
H41A C41 H41B 109.1 . . ?
O3 C42 C41 108.3(3) . . ?
O3 C42 H42A 110.0 . . ?
C41 C42 H42A 110.0 . . ?
O3 C42 H42B 110.0 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 117.8(3) . . ?
C45 C44 C43 120.9(3) . . ?
C49 C44 C43 121.3(3) . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 121.3(3) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C52 C50 C53 125.6(9) . . ?
C52 C50 C53 61.3(7) . 5_667 ?
C53 C50 C53 64.3(7) . 5_667 ?
C52 C50 C54 178.9(9) . . ?
C53 C50 C54 53.4(5) . . ?
C53 C50 C54 117.7(7) 5_667 . ?
C54 C51 C53 64.0(6) 5_667 5_667 ?
C54 C51 C52 118.1(8) 5_667 . ?
C53 C51 C52 54.1(6) 5_667 . ?
C50 C52 C53 73.6(8) . 5_667 ?
C50 C52 C51 128.7(10) . . ?
C53 C52 C51 55.2(6) 5_667 . ?
C52 C53 C51 70.6(7) 5_667 5_667 ?
C52 C53 C50 160.8(9) 5_667 . ?
C51 C53 C50 128.5(8) 5_667 . ?
C52 C53 C54 125.3(9) 5_667 . ?
C51 C53 C54 54.8(5) 5_667 . ?
C50 C53 C54 73.8(7) . . ?
C52 C53 C50 45.1(5) 5_667 5_667 ?
C51 C53 C50 115.7(8) 5_667 5_667 ?
C50 C53 C50 115.7(7) . 5_667 ?
C54 C53 C50 170.4(9) . 5_667 ?
C52 C53 C53 100.3(10) 5_667 5_667 ?
C51 C53 C53 170.7(11) 5_667 5_667 ?
C50 C53 C53 60.5(6) . 5_667 ?
C54 C53 C53 134.4(11) . 5_667 ?
C50 C53 C53 55.2(6) 5_667 5_667 ?
C51 C54 C53 61.3(6) 5_667 . ?
C51 C54 C50 114.0(8) 5_667 . ?
C53 C54 C50 52.8(5) . . ?

_refine_diff_density_max         1.160
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1813406'
_audit_update_record             
;
2017-12-26 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H174 Li2 Mg2 N6 O12'
_chemical_formula_weight         1835.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.575(2)
_cell_length_b                   12.681(2)
_cell_length_c                   17.464(3)
_cell_angle_alpha                80.066(2)
_cell_angle_beta                 81.603(2)
_cell_angle_gamma                84.333(2)
_cell_volume                     2706.1(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8250
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1002
_exptl_transmission_factor_min   0.5026
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            16841
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_full        25.108
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             9244
_reflns_number_gt                7118
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+5.6251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9244
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.61383(7) 0.61529(7) 0.37407(5) 0.0149(2) Uani 1 1 d . . . . .
Li1 Li 0.2666(4) 0.1995(4) 0.2294(3) 0.0310(11) Uani 1 1 d . . . . .
O1 O 0.62464(14) 0.47295(14) 0.44185(10) 0.0175(4) Uani 1 1 d . . . . .
O2 O 0.20016(19) 0.29789(19) 0.14992(14) 0.0416(6) Uani 1 1 d . . . . .
O3 O 0.39253(19) 0.1178(2) 0.18722(13) 0.0432(6) Uani 1 1 d . . . . .
O4 O 0.30771(18) 0.28508(18) 0.29856(13) 0.0350(5) Uani 1 1 d . . . . .
O5 O 0.15805(19) 0.1023(2) 0.27731(17) 0.0503(7) Uani 1 1 d . . . . .
O6 O 0.8854(4) 0.1882(5) 0.9164(3) 0.1269(19) Uani 1 1 d . . . . .
N1 N 0.62967(17) 0.62807(18) 0.25580(12) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.72751(17) 0.72303(17) 0.35306(12) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.46747(16) 0.63031(17) 0.45018(12) 0.0151(4) Uani 1 1 d . . . . .
C1 C 0.6925(2) 0.7128(2) 0.22130(15) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.7454(2) 0.7613(2) 0.27281(15) 0.0165(5) Uani 1 1 d . . . . .
C3 C 0.8145(2) 0.8422(2) 0.23916(16) 0.0223(6) Uani 1 1 d . . . . .
H3 H 0.8527 0.8723 0.2722 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8289(2) 0.8797(2) 0.15862(17) 0.0274(7) Uani 1 1 d . . . . .
H4 H 0.8745 0.9362 0.1378 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7772(2) 0.8349(2) 0.10951(17) 0.0288(7) Uani 1 1 d . . . . .
H5 H 0.7866 0.8602 0.0547 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7104(2) 0.7517(2) 0.14104(16) 0.0254(6) Uani 1 1 d . . . . .
H6 H 0.6759 0.7205 0.1065 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5979(2) 0.5666(2) 0.20348(15) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.6556(2) 0.4680(2) 0.19237(16) 0.0269(6) Uani 1 1 d . . . . .
C9 C 0.6246(3) 0.4087(3) 0.14002(18) 0.0342(7) Uani 1 1 d . . . . .
H9 H 0.6641 0.3428 0.1320 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5379(3) 0.4439(3) 0.09971(18) 0.0373(8) Uani 1 1 d . . . . .
H10 H 0.5177 0.4025 0.0644 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4807(3) 0.5397(3) 0.11117(17) 0.0331(7) Uani 1 1 d . . . . .
H11 H 0.4208 0.5636 0.0836 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5088(2) 0.6021(2) 0.16218(16) 0.0257(6) Uani 1 1 d . . . . .
C13 C 0.4418(2) 0.7060(3) 0.17378(17) 0.0285(7) Uani 1 1 d . . . . .
H13 H 0.4793 0.7440 0.2065 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4294(3) 0.7816(3) 0.0966(2) 0.0426(9) Uani 1 1 d . . . . .
H14A H 0.5008 0.7981 0.0689 0.064 Uiso 1 1 calc R U . . .
H14B H 0.3882 0.8482 0.1077 0.064 Uiso 1 1 calc R U . . .
H14C H 0.3912 0.7469 0.0639 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3302(3) 0.6818(3) 0.2188(2) 0.0378(8) Uani 1 1 d . . . . .
H15A H 0.2907 0.6467 0.1871 0.057 Uiso 1 1 calc R U . . .
H15B H 0.2900 0.7490 0.2295 0.057 Uiso 1 1 calc R U . . .
H15C H 0.3388 0.6343 0.2684 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7540(3) 0.4280(3) 0.23319(18) 0.0310(7) Uani 1 1 d . . . . .
H16 H 0.7472 0.4616 0.2816 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8563(3) 0.4655(3) 0.1806(2) 0.0412(8) Uani 1 1 d . . . . .
H17A H 0.9193 0.4402 0.2076 0.062 Uiso 1 1 calc R U . . .
H17B H 0.8515 0.5441 0.1689 0.062 Uiso 1 1 calc R U . . .
H17C H 0.8636 0.4361 0.1315 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7652(3) 0.3063(3) 0.2581(2) 0.0446(9) Uani 1 1 d . . . . .
H18A H 0.6959 0.2816 0.2850 0.067 Uiso 1 1 calc R U . . .
H18B H 0.8200 0.2875 0.2938 0.067 Uiso 1 1 calc R U . . .
H18C H 0.7868 0.2716 0.2117 0.067 Uiso 1 1 calc R U . . .
C19 C 0.8086(2) 0.7427(2) 0.39664(15) 0.0173(5) Uani 1 1 d . . . . .
C20 C 0.9102(2) 0.6829(2) 0.38950(15) 0.0207(6) Uani 1 1 d . . . . .
C21 C 0.9882(2) 0.7013(2) 0.43318(17) 0.0264(6) Uani 1 1 d . . . . .
H21 H 1.0556 0.6603 0.4292 0.032 Uiso 1 1 calc R U . . .
C22 C 0.9706(2) 0.7772(3) 0.48217(18) 0.0308(7) Uani 1 1 d . . . . .
H22 H 1.0259 0.7894 0.5106 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8714(2) 0.8359(2) 0.48958(17) 0.0273(6) Uani 1 1 d . . . . .
H23 H 0.8590 0.8881 0.5235 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7895(2) 0.8193(2) 0.44786(16) 0.0203(6) Uani 1 1 d . . . . .
C25 C 0.9345(2) 0.5975(2) 0.33736(17) 0.0231(6) Uani 1 1 d . . . . .
H25 H 0.8725 0.6010 0.3068 0.028 Uiso 1 1 calc R U . . .
C26 C 1.0358(3) 0.6181(3) 0.27848(19) 0.0361(8) Uani 1 1 d . . . . .
H26A H 1.0284 0.6909 0.2488 0.054 Uiso 1 1 calc R U . . .
H26B H 1.0453 0.5658 0.2423 0.054 Uiso 1 1 calc R U . . .
H26C H 1.0988 0.6110 0.3066 0.054 Uiso 1 1 calc R U . . .
C27 C 0.9427(3) 0.4854(3) 0.3865(2) 0.0359(8) Uani 1 1 d . . . . .
H27A H 0.9991 0.4814 0.4204 0.054 Uiso 1 1 calc R U . . .
H27B H 0.9609 0.4316 0.3517 0.054 Uiso 1 1 calc R U . . .
H27C H 0.8735 0.4716 0.4189 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6807(2) 0.8828(2) 0.45744(16) 0.0229(6) Uani 1 1 d . . . . .
H28 H 0.6244 0.8322 0.4576 0.027 Uiso 1 1 calc R U . . .
C29 C 0.6560(2) 0.9277(2) 0.53408(17) 0.0286(7) Uani 1 1 d . . . . .
H29A H 0.6656 0.8698 0.5781 0.043 Uiso 1 1 calc R U . . .
H29B H 0.5814 0.9590 0.5397 0.043 Uiso 1 1 calc R U . . .
H29C H 0.7051 0.9833 0.5337 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6698(2) 0.9730(2) 0.38764(17) 0.0290(7) Uani 1 1 d . . . . .
H30A H 0.7248 1.0235 0.3848 0.043 Uiso 1 1 calc R U . . .
H30B H 0.5980 1.0107 0.3944 0.043 Uiso 1 1 calc R U . . .
H30C H 0.6795 0.9422 0.3391 0.043 Uiso 1 1 calc R U . . .
C31 C 0.45435(19) 0.5447(2) 0.50276(14) 0.0140(5) Uani 1 1 d . . . . .
C32 C 0.3863(2) 0.7241(2) 0.45188(15) 0.0184(6) Uani 1 1 d . . . . .
C33 C 0.3835(2) 0.7698(2) 0.52761(16) 0.0255(6) Uani 1 1 d . . . . .
H33A H 0.3648 0.7143 0.5727 0.038 Uiso 1 1 calc R U . . .
H33B H 0.3295 0.8310 0.5285 0.038 Uiso 1 1 calc R U . . .
H33C H 0.4546 0.7936 0.5302 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2738(2) 0.6943(2) 0.44446(18) 0.0249(6) Uani 1 1 d . . . . .
H34A H 0.2771 0.6597 0.3980 0.037 Uiso 1 1 calc R U . . .
H34B H 0.2247 0.7594 0.4392 0.037 Uiso 1 1 calc R U . . .
H34C H 0.2473 0.6448 0.4914 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4221(2) 0.8077(2) 0.38108(16) 0.0220(6) Uani 1 1 d . . . . .
H35A H 0.4939 0.8282 0.3852 0.033 Uiso 1 1 calc R U . . .
H35B H 0.3708 0.8712 0.3797 0.033 Uiso 1 1 calc R U . . .
H35C H 0.4245 0.7772 0.3329 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2369(4) 0.4032(3) 0.1237(2) 0.0523(10) Uani 1 1 d . . . . .
H40A H 0.3114 0.4059 0.1350 0.063 Uiso 1 1 calc R U . . .
H40B H 0.1892 0.4574 0.1495 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1311(4) 0.2760(4) 0.0973(2) 0.0574(11) Uani 1 1 d . . . . .
H37A H 0.0570 0.2675 0.1246 0.069 Uiso 1 1 calc R U . . .
H37B H 0.1579 0.2091 0.0764 0.069 Uiso 1 1 calc R U . . .
C38 C 0.1318(3) 0.3710(4) 0.0312(2) 0.0575(11) Uani 1 1 d . . . . .
H38A H 0.1358 0.3472 -0.0203 0.069 Uiso 1 1 calc R U . . .
H38B H 0.0670 0.4210 0.0389 0.069 Uiso 1 1 calc R U . . .
C39 C 0.2324(4) 0.4223(4) 0.0375(2) 0.0650(12) Uani 1 1 d . . . . .
H39A H 0.2967 0.3878 0.0091 0.078 Uiso 1 1 calc R U . . .
H39B H 0.2267 0.5001 0.0165 0.078 Uiso 1 1 calc R U . . .
C40 C 0.4651(4) 0.0453(5) 0.2307(2) 0.085(2) Uani 1 1 d . . . . .
H44A H 0.4737 0.0732 0.2789 0.103 Uiso 1 1 calc R U . . .
H44B H 0.4346 -0.0254 0.2466 0.103 Uiso 1 1 calc R U . . .
C41 C 0.4383(4) 0.1308(4) 0.1077(2) 0.0587(12) Uani 1 1 d . . . . .
H41A H 0.4465 0.2078 0.0870 0.070 Uiso 1 1 calc R U . . .
H41B H 0.3913 0.1033 0.0760 0.070 Uiso 1 1 calc R U . . .
C42 C 0.5455(4) 0.0694(4) 0.1035(2) 0.0680(14) Uani 1 1 d . . . . .
H42A H 0.6028 0.1155 0.0757 0.082 Uiso 1 1 calc R U . . .
H42B H 0.5456 0.0069 0.0764 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5609(5) 0.0337(6) 0.1880(3) 0.116(3) Uani 1 1 d . . . . .
H43A H 0.5897 -0.0424 0.1964 0.139 Uiso 1 1 calc R U . . .
H43B H 0.6125 0.0779 0.2032 0.139 Uiso 1 1 calc R U . . .
C44 C 0.2323(4) 0.3540(3) 0.3409(3) 0.0660(13) Uani 1 1 d . . . . .
H48A H 0.1740 0.3137 0.3740 0.079 Uiso 1 1 calc R U . . .
H48B H 0.2002 0.4139 0.3051 0.079 Uiso 1 1 calc R U . . .
C45 C 0.4162(4) 0.3113(4) 0.3011(2) 0.0692(15) Uani 1 1 d . . . . .
H45A H 0.4581 0.2476 0.3260 0.083 Uiso 1 1 calc R U . . .
H45B H 0.4524 0.3331 0.2472 0.083 Uiso 1 1 calc R U . . .
C46 C 0.4124(6) 0.3973(4) 0.3452(4) 0.095(2) Uani 1 1 d . . . . .
H46A H 0.4199 0.4670 0.3100 0.114 Uiso 1 1 calc R U . . .
H46B H 0.4704 0.3855 0.3792 0.114 Uiso 1 1 calc R U . . .
C47 C 0.3073(8) 0.3950(4) 0.3919(2) 0.124(3) Uani 1 1 d . . . . .
H47A H 0.2807 0.4676 0.4031 0.149 Uiso 1 1 calc R U . . .
H47B H 0.3104 0.3458 0.4422 0.149 Uiso 1 1 calc R U . . .
C48 C 0.0470(3) 0.1360(4) 0.3012(3) 0.0561(11) Uani 1 1 d . . . . .
H52A H 0.0215 0.1969 0.2630 0.067 Uiso 1 1 calc R U . . .
H52B H 0.0386 0.1586 0.3534 0.067 Uiso 1 1 calc R U . . .
C49 C 0.1664(4) -0.0098(4) 0.2799(5) 0.110(3) Uani 1 1 d . . . . .
H49A H 0.1987 -0.0459 0.3270 0.132 Uiso 1 1 calc R U . . .
H49B H 0.2130 -0.0292 0.2329 0.132 Uiso 1 1 calc R U . . .
C50 C 0.0598(5) -0.0432(4) 0.2827(4) 0.098(2) Uani 1 1 d . . . . .
H50A H 0.0489 -0.0586 0.2308 0.118 Uiso 1 1 calc R U . . .
H50B H 0.0487 -0.1088 0.3219 0.118 Uiso 1 1 calc R U . . .
C51 C -0.0132(5) 0.0433(5) 0.3040(7) 0.157(4) Uani 1 1 d . . . . .
H51A H -0.0511 0.0227 0.3575 0.189 Uiso 1 1 calc R U . . .
H51B H -0.0677 0.0607 0.2672 0.189 Uiso 1 1 calc R U . . .
C52 C 0.8663(6) 0.1638(5) 1.0538(3) 0.100(2) Uani 1 1 d . . . . .
H56A H 0.7988 0.1555 1.0906 0.120 Uiso 1 1 calc R U . . .
H56B H 0.9272 0.1315 1.0822 0.120 Uiso 1 1 calc R U . . .
C53 C 0.8862(8) 0.2906(5) 0.9493(5) 0.147(4) Uani 1 1 d . . . . .
H53A H 0.9537 0.3253 0.9277 0.176 Uiso 1 1 calc R U . . .
H53B H 0.8248 0.3408 0.9337 0.176 Uiso 1 1 calc R U . . .
C54 C 0.8788(6) 0.2695(4) 1.0279(3) 0.0832(17) Uani 1 1 d . . . . .
H54A H 0.8165 0.3129 1.0511 0.100 Uiso 1 1 calc R U . . .
H54B H 0.9448 0.2894 1.0449 0.100 Uiso 1 1 calc R U . . .
C55 C 0.8623(6) 0.1083(4) 0.9879(3) 0.0914(19) Uani 1 1 d . . . . .
H55A H 0.7902 0.0819 0.9905 0.110 Uiso 1 1 calc R U . . .
H55B H 0.9169 0.0464 0.9883 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.9847(19) . ?
Mg1 N1 2.026(2) . ?
Mg1 N2 2.026(2) . ?
Mg1 N3 2.120(2) . ?
Mg1 C31 2.789(3) 2_666 ?
Mg1 C2 2.813(3) . ?
Mg1 C1 2.821(3) . ?
Mg1 C31 2.867(3) . ?
Li1 O4 1.910(6) . ?
Li1 O2 1.929(6) . ?
Li1 O3 1.930(6) . ?
Li1 O5 1.930(6) . ?
O1 C31 1.289(3) 2_666 ?
O2 C37 1.430(4) . ?
O2 C36 1.434(4) . ?
O3 C41 1.413(4) . ?
O3 C40 1.432(4) . ?
O4 C44 1.437(5) . ?
O4 C45 1.445(4) . ?
O5 C49 1.409(5) . ?
O5 C48 1.442(5) . ?
O6 C55 1.478(6) . ?
O6 C53 1.511(9) . ?
N1 C1 1.395(3) . ?
N1 C7 1.420(4) . ?
N2 C2 1.395(3) . ?
N2 C19 1.423(3) . ?
N3 C31 1.302(3) . ?
N3 C32 1.490(3) . ?
C1 C6 1.396(4) . ?
C1 C2 1.441(4) . ?
C2 C3 1.404(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.411(4) . ?
C7 C12 1.415(4) . ?
C8 C9 1.398(4) . ?
C8 C16 1.519(4) . ?
C9 C10 1.380(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.520(4) . ?
C13 C14 1.531(4) . ?
C13 C15 1.536(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.528(5) . ?
C16 C17 1.533(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.411(4) . ?
C19 C20 1.420(4) . ?
C20 C21 1.387(4) . ?
C20 C25 1.514(4) . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.520(4) . ?
C25 C26 1.530(4) . ?
C25 C27 1.531(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.523(4) . ?
C28 C30 1.533(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O1 1.289(3) 2_666 ?
C31 C31 1.537(5) 2_666 ?
C31 Mg1 2.789(3) 2_666 ?
C32 C35 1.528(4) . ?
C32 C33 1.528(4) . ?
C32 C34 1.529(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C39 1.492(6) . ?
C36 H40A 0.9900 . ?
C36 H40B 0.9900 . ?
C37 C38 1.517(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.504(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C43 1.331(6) . ?
C40 H44A 0.9900 . ?
C40 H44B 0.9900 . ?
C41 C42 1.488(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.502(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C47 1.567(8) . ?
C44 H48A 0.9900 . ?
C44 H48B 0.9900 . ?
C45 C46 1.434(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.448(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C51 1.450(7) . ?
C48 H52A 0.9900 . ?
C48 H52B 0.9900 . ?
C49 C50 1.437(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.424(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C54 1.355(7) . ?
C52 C55 1.458(7) . ?
C52 H56A 0.9900 . ?
C52 H56B 0.9900 . ?
C53 C54 1.344(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N1 121.06(9) . . ?
O1 Mg1 N2 125.06(9) . . ?
N1 Mg1 N2 84.76(9) . . ?
O1 Mg1 N3 81.21(8) . . ?
N1 Mg1 N3 126.33(9) . . ?
N2 Mg1 N3 124.02(9) . . ?
O1 Mg1 C31 24.71(7) . 2_666 ?
N1 Mg1 C31 133.54(9) . 2_666 ?
N2 Mg1 C31 135.92(8) . 2_666 ?
N3 Mg1 C31 56.49(8) . 2_666 ?
O1 Mg1 C2 140.38(8) . . ?
N1 Mg1 C2 57.21(8) . . ?
N2 Mg1 C2 27.90(8) . . ?
N3 Mg1 C2 134.58(9) . . ?
C31 Mg1 C2 161.05(8) 2_666 . ?
O1 Mg1 C1 138.81(8) . . ?
N1 Mg1 C1 27.74(8) . . ?
N2 Mg1 C1 57.47(8) . . ?
N3 Mg1 C1 135.06(8) . . ?
C31 Mg1 C1 159.32(8) 2_666 . ?
C2 Mg1 C1 29.64(8) . . ?
O1 Mg1 C31 56.22(7) . . ?
N1 Mg1 C31 136.11(9) . . ?
N2 Mg1 C31 135.58(9) . . ?
N3 Mg1 C31 24.99(8) . . ?
C31 Mg1 C31 31.51(10) 2_666 . ?
C2 Mg1 C31 156.77(8) . . ?
C1 Mg1 C31 156.60(8) . . ?
O4 Li1 O2 106.3(3) . . ?
O4 Li1 O3 109.2(3) . . ?
O2 Li1 O3 113.0(3) . . ?
O4 Li1 O5 114.4(3) . . ?
O2 Li1 O5 105.2(3) . . ?
O3 Li1 O5 108.9(3) . . ?
C31 O1 Mg1 115.21(16) 2_666 . ?
C37 O2 C36 109.1(3) . . ?
C37 O2 Li1 128.8(3) . . ?
C36 O2 Li1 120.6(3) . . ?
C41 O3 C40 107.2(3) . . ?
C41 O3 Li1 125.3(3) . . ?
C40 O3 Li1 126.9(3) . . ?
C44 O4 C45 109.5(3) . . ?
C44 O4 Li1 123.2(3) . . ?
C45 O4 Li1 125.6(3) . . ?
C49 O5 C48 108.3(3) . . ?
C49 O5 Li1 126.4(3) . . ?
C48 O5 Li1 124.1(3) . . ?
C55 O6 C53 102.4(5) . . ?
C1 N1 C7 115.9(2) . . ?
C1 N1 Mg1 109.73(17) . . ?
C7 N1 Mg1 134.22(18) . . ?
C2 N2 C19 115.1(2) . . ?
C2 N2 Mg1 109.27(16) . . ?
C19 N2 Mg1 132.86(16) . . ?
C31 N3 C32 119.6(2) . . ?
C31 N3 Mg1 111.56(17) . . ?
C32 N3 Mg1 128.74(16) . . ?
N1 C1 C6 125.2(3) . . ?
N1 C1 C2 117.0(2) . . ?
C6 C1 C2 117.9(2) . . ?
N1 C1 Mg1 42.52(12) . . ?
C6 C1 Mg1 166.6(2) . . ?
C2 C1 Mg1 74.88(14) . . ?
N2 C2 C3 123.7(2) . . ?
N2 C2 C1 118.1(2) . . ?
C3 C2 C1 118.1(2) . . ?
N2 C2 Mg1 42.83(11) . . ?
C3 C2 Mg1 166.2(2) . . ?
C1 C2 Mg1 75.48(14) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 122.6(3) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C12 119.0(3) . . ?
C8 C7 N1 119.7(2) . . ?
C12 C7 N1 121.3(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C16 119.4(3) . . ?
C7 C8 C16 121.2(3) . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 C13 119.4(3) . . ?
C7 C12 C13 121.2(3) . . ?
C12 C13 C14 113.0(3) . . ?
C12 C13 C15 110.3(3) . . ?
C14 C13 C15 110.0(3) . . ?
C12 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C18 113.8(3) . . ?
C8 C16 C17 110.0(3) . . ?
C18 C16 C17 110.0(3) . . ?
C8 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.3(2) . . ?
C24 C19 N2 121.3(2) . . ?
C20 C19 N2 119.4(2) . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 C25 119.1(2) . . ?
C19 C20 C25 121.8(2) . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 119.3(2) . . ?
C23 C24 C28 120.5(3) . . ?
C19 C24 C28 120.2(2) . . ?
C20 C25 C26 111.5(2) . . ?
C20 C25 C27 110.8(2) . . ?
C26 C25 C27 111.6(2) . . ?
C20 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C29 113.8(2) . . ?
C24 C28 C30 111.2(2) . . ?
C29 C28 C30 110.2(2) . . ?
C24 C28 H28 107.1 . . ?
C29 C28 H28 107.1 . . ?
C30 C28 H28 107.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 N3 128.0(2) 2_666 . ?
O1 C31 C31 117.1(3) 2_666 2_666 ?
N3 C31 C31 114.9(3) . 2_666 ?
O1 C31 Mg1 40.08(11) 2_666 2_666 ?
N3 C31 Mg1 168.05(18) . 2_666 ?
C31 C31 Mg1 77.03(18) 2_666 2_666 ?
O1 C31 Mg1 171.42(18) 2_666 . ?
N3 C31 Mg1 43.45(12) . . ?
C31 C31 Mg1 71.46(17) 2_666 . ?
Mg1 C31 Mg1 148.49(10) 2_666 . ?
N3 C32 C35 106.5(2) . . ?
N3 C32 C33 110.0(2) . . ?
C35 C32 C33 110.1(2) . . ?
N3 C32 C34 111.9(2) . . ?
C35 C32 C34 108.4(2) . . ?
C33 C32 C34 109.8(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 C39 104.2(3) . . ?
O2 C36 H40A 110.9 . . ?
C39 C36 H40A 110.9 . . ?
O2 C36 H40B 110.9 . . ?
C39 C36 H40B 110.9 . . ?
H40A C36 H40B 108.9 . . ?
O2 C37 C38 106.7(3) . . ?
O2 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O2 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C39 C38 C37 102.7(3) . . ?
C39 C38 H38A 111.2 . . ?
C37 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C37 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C36 C39 C38 102.8(3) . . ?
C36 C39 H39A 111.2 . . ?
C38 C39 H39A 111.2 . . ?
C36 C39 H39B 111.2 . . ?
C38 C39 H39B 111.2 . . ?
H39A C39 H39B 109.1 . . ?
C43 C40 O3 110.9(4) . . ?
C43 C40 H44A 109.5 . . ?
O3 C40 H44A 109.5 . . ?
C43 C40 H44B 109.5 . . ?
O3 C40 H44B 109.5 . . ?
H44A C40 H44B 108.0 . . ?
O3 C41 C42 107.5(3) . . ?
O3 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O3 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 103.7(3) . . ?
C41 C42 H42A 111.0 . . ?
C43 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C40 C43 C42 107.4(4) . . ?
C40 C43 H43A 110.2 . . ?
C42 C43 H43A 110.2 . . ?
C40 C43 H43B 110.2 . . ?
C42 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
O4 C44 C47 101.0(4) . . ?
O4 C44 H48A 111.6 . . ?
C47 C44 H48A 111.6 . . ?
O4 C44 H48B 111.6 . . ?
C47 C44 H48B 111.6 . . ?
H48A C44 H48B 109.4 . . ?
C46 C45 O4 109.2(5) . . ?
C46 C45 H45A 109.8 . . ?
O4 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
O4 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 C47 104.3(4) . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
C46 C47 C44 105.3(4) . . ?
C46 C47 H47A 110.7 . . ?
C44 C47 H47A 110.7 . . ?
C46 C47 H47B 110.7 . . ?
C44 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
O5 C48 C51 105.7(4) . . ?
O5 C48 H52A 110.6 . . ?
C51 C48 H52A 110.6 . . ?
O5 C48 H52B 110.6 . . ?
C51 C48 H52B 110.6 . . ?
H52A C48 H52B 108.7 . . ?
O5 C49 C50 107.9(4) . . ?
O5 C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
O5 C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C51 C50 C49 106.4(5) . . ?
C51 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C50 C51 C48 108.8(4) . . ?
C50 C51 H51A 109.9 . . ?
C48 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
C48 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C54 C52 C55 110.2(5) . . ?
C54 C52 H56A 109.6 . . ?
C55 C52 H56A 109.6 . . ?
C54 C52 H56B 109.6 . . ?
C55 C52 H56B 109.6 . . ?
H56A C52 H56B 108.1 . . ?
C54 C53 O6 110.3(5) . . ?
C54 C53 H53A 109.6 . . ?
O6 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
O6 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C52 110.4(5) . . ?
C53 C54 H54A 109.6 . . ?
C52 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C52 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C52 C55 O6 106.1(5) . . ?
C52 C55 H55A 110.5 . . ?
O6 C55 H55A 110.5 . . ?
C52 C55 H55B 110.5 . . ?
O6 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.066

